PubChemLite - Dabigatran etexilate (C34H41N7O5)

Structural Information

Molecular Formula

SMILES

CCCCCCOC(=O)NC(=N)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4

InChI

InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)

InChIKey

KSGXQBZTULBEEQ-UHFFFAOYSA-N

Compound name

ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

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]+	628.32418	250.7
[M+Na]+	650.30612	250.0
[M-H]-	626.30962	258.1
[M+NH4]+	645.35072	249.2
[M+K]+	666.28006	246.9
[M+H-H2O]+	610.31416	236.9
[M+HCOO]-	672.31510	269.3
[M+CH3COO]-	686.33075	277.3
[M+Na-2H]-	648.29157	249.3
[M]+	627.31635	257.4
[M]-	627.31745	257.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.32418

250.7

[M+Na]+

650.30612

250.0

[M-H]-

626.30962

258.1

[M+NH4]+

645.35072

249.2

[M+K]+

666.28006

246.9

[M+H-H2O]+

610.31416

236.9

[M+HCOO]-

672.31510

269.3

[M+CH3COO]-

686.33075

277.3

[M+Na-2H]-

648.29157

249.3

[M]+

627.31635

257.4

[M]-

627.31745

257.4

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

Dabigatran etexilate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe