CID 146675109

Dabigatran metabolite m396

Structural Information

Molecular Formula
C20H21N5O4
SMILES
CC(=O)NCC1=NC2=C(N1C)C=CC(=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3
InChI
InChI=1S/C20H21N5O4/c1-13(26)22-12-18-23-15-11-14(6-7-16(15)24(18)2)20(29)25(10-8-19(27)28)17-5-3-4-9-21-17/h3-7,9,11H,8,10,12H2,1-2H3,(H,22,26)(H,27,28)
InChIKey
RDBOPNWKRCXFMD-UHFFFAOYSA-N
Compound name
3-[[2-(acetamidomethyl)-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

395.15936 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.16664 192.2
[M+Na]+ 418.14858 198.1
[M-H]- 394.15208 196.7
[M+NH4]+ 413.19318 200.9
[M+K]+ 434.12252 194.9
[M+H-H2O]+ 378.15662 181.8
[M+HCOO]- 440.15756 211.8
[M+CH3COO]- 454.17321 227.2
[M+Na-2H]- 416.13403 193.7
[M]+ 395.15881 196.5
[M]- 395.15991 196.5
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.