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]+ 369.119336 182.1
[M+Na]+ 391.101278 189.1
[M-H]- 367.104784 185.6
[M+NH4]+ 386.145883 191.4
[M+K]+ 407.075218 186.2
[M+H-H2O]+ 351.109320 172.6
[M+HCOO]- 413.110261 200.1
[M+CH3COO]- 427.125911 216.8
[M+Na-2H]- 389.086726 183.6
[M]+ 368.11151142 186.1
[M]- 368.11260858 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

literature stripe

Patent stripe

No patent data available for this compound.