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]+ 325.12953 173.8
[M+Na]+ 347.11147 181.4
[M-H]- 323.11497 178.2
[M+NH4]+ 342.15607 185.8
[M+K]+ 363.08541 177.8
[M+H-H2O]+ 307.11951 163.8
[M+HCOO]- 369.12045 194.1
[M+CH3COO]- 383.13610 210.2
[M+Na-2H]- 345.09692 177.6
[M]+ 324.12170 177.4
[M]- 324.12280 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.