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]+ 396.166636 192.2
[M+Na]+ 418.148578 198.1
[M-H]- 394.152084 196.7
[M+NH4]+ 413.193183 200.9
[M+K]+ 434.122518 194.9
[M+H-H2O]+ 378.156620 181.8
[M+HCOO]- 440.157561 211.8
[M+CH3COO]- 454.173211 227.2
[M+Na-2H]- 416.134026 193.7
[M]+ 395.15881142 196.5
[M]- 395.15990858 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

literature stripe

Patent stripe

No patent data available for this compound.