Metabolite BIBR1151/M324

Name

BIBR1151/M324

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

K37YZW4JU4

CAS number

Not Available

Weight

Average: 323.356
Monoisotopic: 323.138224807

Chemical Formula

C₁₇H₁₇N₅O₂

InChI Key

PLWQWQUVUDJPFA-UHFFFAOYSA-N

InChI

InChI=1S/C17H17N5O2/c1-22-14-7-4-11(17(23)24)8-13(14)21-15(22)9-20-12-5-2-10(3-6-12)16(18)19/h2-8,20H,9H2,1H3,(H3,18,19)(H,23,24)

IUPAC Name

2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazole-5-carboxylic acid

SMILES

CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(=C2)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-0f5caec7e72853190cb3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0089-0395000000-0d6f3f6ff0367e370c08
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-3a71b6834d829f06b3b3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-057i-0902000000-ee4745f6610b996c7cfd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03gi-0090000000-520e2d618c07d25caaa1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-6390000000-caab7e2a33229a1c1a22

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.00044	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.35844	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.85704	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties