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
1
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 173.0
[M+Na]+ 347.11147 185.4
[M+NH4]+ 342.15607 178.4
[M+K]+ 363.08541 182.3
[M-H]- 323.11497 174.7
[M+Na-2H]- 345.09692 179.7
[M]+ 324.12170 174.9
[M]- 324.12280 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.