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

compound 2d structure
3
Annotation Hits

5
References

148
Patents

499.2332 Da
Monoisotopic Mass

2.4
XlogP (predicted)

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
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

patents stripe