CID 156028097

Dabigatran metabolite m369

Structural Information

Molecular Formula
C18H16N4O5
SMILES
CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1C(=O)O
InChI
InChI=1S/C18H16N4O5/c1-21-13-6-5-11(10-12(13)20-16(21)18(26)27)17(25)22(9-7-15(23)24)14-4-2-3-8-19-14/h2-6,8,10H,7,9H2,1H3,(H,23,24)(H,26,27)
InChIKey
UAHPICIFAZXXBO-UHFFFAOYSA-N
Compound name
5-[2-carboxyethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

368.11206 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11934 182.1
[M+Na]+ 391.10128 189.1
[M-H]- 367.10478 185.6
[M+NH4]+ 386.14588 191.4
[M+K]+ 407.07522 186.2
[M+H-H2O]+ 351.10932 172.6
[M+HCOO]- 413.11026 200.1
[M+CH3COO]- 427.12591 216.8
[M+Na-2H]- 389.08673 183.6
[M]+ 368.11151 186.1
[M]- 368.11261 186.1
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.