CID 169502044

Dabigatran metabolite m630

Structural Information

Molecular Formula
C32H35N7O7
SMILES
CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)NC(=O)OCCCCCC(=O)O
InChI
InChI=1S/C32H35N7O7/c1-38-25-14-11-22(31(44)39(17-15-29(42)43)26-7-4-5-16-34-26)19-24(25)36-27(38)20-35-23-12-9-21(10-13-23)30(33)37-32(45)46-18-6-2-3-8-28(40)41/h4-5,7,9-14,16,19,35H,2-3,6,8,15,17-18,20H2,1H3,(H,40,41)(H,42,43)(H2,33,37,45)
InChIKey
OVEQQUQSRPFUCO-UHFFFAOYSA-N
Compound name
6-[[4-[[5-[2-carboxyethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamoyloxy]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

629.2598 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.26708 241.7
[M+Na]+ 652.24902 240.0
[M-H]- 628.25252 247.1
[M+NH4]+ 647.29362 238.3
[M+K]+ 668.22296 238.5
[M+H-H2O]+ 612.25706 229.2
[M+HCOO]- 674.25800 257.7
[M+CH3COO]- 688.27365 273.7
[M+Na-2H]- 650.23447 240.7
[M]+ 629.25925 245.8
[M]- 629.26035 245.8
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.