PubChemLite - Dabigatran (C25H25N7O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Dabigatran

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe