Dabigatran metabolite m630 (C32H35N7O7)

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)NC(=O)OCCCCCC(=O)O

InChI

InChI=1S/C32H35N7O7/c1-38-25-14-11-22(31(44)39(17-15-29(42)43)26-7-4-5-16-34-26)19-24(25)36-27(38)20-35-23-12-9-21(10-13-23)30(33)37-32(45)46-18-6-2-3-8-28(40)41/h4-5,7,9-14,16,19,35H,2-3,6,8,15,17-18,20H2,1H3,(H,40,41)(H,42,43)(H2,33,37,45)

InChIKey

OVEQQUQSRPFUCO-UHFFFAOYSA-N

Compound name

6-[[4-[[5-[2-carboxyethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamoyloxy]hexanoic 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]+	630.267076	241.7
[M+Na]+	652.249018	240.0
[M-H]-	628.252524	247.1
[M+NH4]+	647.293623	238.3
[M+K]+	668.222958	238.5
[M+H-H2O]+	612.257060	229.2
[M+HCOO]-	674.258001	257.7
[M+CH3COO]-	688.273651	273.7
[M+Na-2H]-	650.234466	240.7
[M]+	629.25925142	245.8
[M]-	629.26034858	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.267076

241.7

[M+Na]+

652.249018

240.0

[M-H]-

628.252524

247.1

[M+NH4]+

647.293623

238.3

[M+K]+

668.222958

238.5

[M+H-H2O]+

612.257060

229.2

[M+HCOO]-

674.258001

257.7

[M+CH3COO]-

688.273651

273.7

[M+Na-2H]-

650.234466

240.7

[M]+

629.25925142

245.8

[M]-

629.26034858

245.8

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

Dabigatran metabolite m630

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe