CID 156596423

Dabigatran metabolite m325

Structural Information

Molecular Formula
C17H16N4O3
SMILES
CN1C=NC2=C1C=CC(=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3
InChI
InChI=1S/C17H16N4O3/c1-20-11-19-13-10-12(5-6-14(13)20)17(24)21(9-7-16(22)23)15-4-2-3-8-18-15/h2-6,8,10-11H,7,9H2,1H3,(H,22,23)
InChIKey
JGHAOUYTBYRFRI-UHFFFAOYSA-N
Compound name
3-[(1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

324.12225 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.129526 173.8
[M+Na]+ 347.111468 181.4
[M-H]- 323.114974 178.2
[M+NH4]+ 342.156073 185.8
[M+K]+ 363.085408 177.8
[M+H-H2O]+ 307.119510 163.8
[M+HCOO]- 369.120451 194.1
[M+CH3COO]- 383.136101 210.2
[M+Na-2H]- 345.096916 177.6
[M]+ 324.12170142 177.4
[M]- 324.12279858 177.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.