Metabolite 2-(2,6-dichlorophenylamino)-benzyl-S-thioether glutathione

Name

2-(2,6-dichlorophenylamino)-benzyl-S-thioether glutathione

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 557.44
Monoisotopic: 556.0950111

Chemical Formula

C₂₃H₂₆Cl₂N₄O₆S

InChI Key

OAZGGSZJXOZFDA-YYRLEMSYSA-N

InChI

InChI=1S/C23H26Cl2N4O6S/c24-14-5-3-6-15(25)21(14)29-17-7-2-1-4-13(17)11-36-12-18(22(33)27-10-20(31)32)28-19(30)9-8-16(26)23(34)35/h1-7,13,16,18H,8-12,26H2,(H,27,33)(H,28,30)(H,31,32)(H,34,35)/b29-17+/t13?,16-,18-/m0/s1

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-({[(6E)-6-[(2,6-dichlorophenyl)imino]cyclohexa-2,4-dien-1-yl]methyl}sulfanyl)ethyl]carbamoyl}butanoic acid

SMILES

N[C@@H](CCC(=O)N[C@@H](CSCC1C=CC=C\C1=N/C1=C(Cl)C=CC=C1Cl)C(=O)NCC(O)=O)C(O)=O

Reactions

Diclofenac

diclofenac o-imine methine
- diclofenac o-imine methine
  
  2-(2,6-dichlorophenylamino)-benzyl-S-thioether glutathione

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000590000-1ecf476f4182e71d19e7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05g0-6660290000-c9ad8b8f7bc1ef16d5ea
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0035-2950100000-00347b84c10fd6785a2d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01t9-0034920000-6c0276f1d686cb00ed96
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000x-9810000000-62676772fa2e9c42e580
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9111400000-5a9fb16ebd79f2526156

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	208.77498	predicted	DeepCCS 1.0 (2019)
[M+H]+	211.17055	predicted	DeepCCS 1.0 (2019)
[M+Na]+	217.08307	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00305 mg/mL	ALOGPS
logP	0	ALOGPS
logP	-1.4	Chemaxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	1.81	Chemaxon
pKa (Strongest Basic)	9.31	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	171.18 Å²	Chemaxon
Rotatable Bond Count	13	Chemaxon
Refractivity	140.72 m³·mol^-1	Chemaxon
Polarizability	53.81 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 2-(2,6-dichlorophenylamino)-benzyl-S-thioether glutathione

Structure for 2-(2,6-dichlorophenylamino)-benzyl-S-thioether glutathione

Collision Cross Sections (CCS)