Metabolite Dabigatran M500

Name
Dabigatran M500
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 499.48
Monoisotopic: 499.170312785
Chemical Formula
C23H25N5O8
InChI Key
GQOGBHBGKZPIIP-ZLDYTAISSA-N
InChI
InChI=1S/C23H25N5O8/c1-28-14-7-4-11(22(34)36-23-18(31)16(29)17(30)19(35-23)21(32)33)8-13(14)27-15(28)9-26-12-5-2-10(3-6-12)20(24)25/h2-8,16-19,23,26,29-31H,9H2,1H3,(H3,24,25)(H,32,33)/t16-,17-,18+,19-,23?/m1/s1
IUPAC Name
(2R,3R,4R,5S)-6-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazole-5-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(=C2)C(=O)OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-0009450000-3cb0b5575e66afbbb110
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0494400000-d433169dd2bafcd71952
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-0049810000-0e0306d3fcef9424d58a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01r5-0915800000-fcc2614e00252fd0fe92
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f8c-0946210000-25e8a6c0bbc800f3f946
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9287100000-3a5b08d97449f2e14bd8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.75122
predicted
DeepCCS 1.0 (2019)
[M+H]+202.57613
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.50783
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.542 mg/mLALOGPS
logP0.38ALOGPS
logP-2.1Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)2.74Chemaxon
pKa (Strongest Basic)12.62Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area213.24 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity135.23 m3·mol-1Chemaxon
Polarizability51.45 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon