CID 446804
Dabigatran ethyl ester
Structural Information
- Molecular Formula
- C27H29N7O3
- SMILES
- CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C
- InChI
- InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)
- InChIKey
- BGLLICFSSKPUMR-UHFFFAOYSA-N
- Compound name
- ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 500.24048 | 218.8 |
[M+Na]+ | 522.22242 | 222.1 |
[M-H]- | 498.22592 | 226.9 |
[M+NH4]+ | 517.26702 | 222.6 |
[M+K]+ | 538.19636 | 217.7 |
[M+H-H2O]+ | 482.23046 | 206.2 |
[M+HCOO]- | 544.23140 | 239.8 |
[M+CH3COO]- | 558.24705 | 254.9 |
[M+Na-2H]- | 520.20787 | 219.9 |
[M]+ | 499.23265 | 221.4 |
[M]- | 499.23375 | 221.4 |