CID 216210

Dabigatran

Structural Information

Molecular Formula
C25H25N7O3
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)N
InChI
InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
InChIKey
YBSJFWOBGCMAKL-UHFFFAOYSA-N
Compound name
3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

4437
References

17159
Patents

471.20187 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.20915 209.2
[M+Na]+ 494.19109 213.0
[M-H]- 470.19459 216.4
[M+NH4]+ 489.23569 213.5
[M+K]+ 510.16503 208.3
[M+H-H2O]+ 454.19913 197.4
[M+HCOO]- 516.20007 229.5
[M+CH3COO]- 530.21572 248.0
[M+Na-2H]- 492.17654 211.1
[M]+ 471.20132 209.7
[M]- 471.20242 209.7
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.