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
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 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.