Dabigatran metabolite m602 (C30H31N7O7)

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)OCCCC(=O)O

InChI

InChI=1S/C30H31N7O7/c1-36-23-12-9-20(29(42)37(15-13-27(40)41)24-5-2-3-14-32-24)17-22(23)34-25(36)18-33-21-10-7-19(8-11-21)28(31)35-30(43)44-16-4-6-26(38)39/h2-3,5,7-12,14,17,33H,4,6,13,15-16,18H2,1H3,(H,38,39)(H,40,41)(H2,31,35,43)

InChIKey

SFOBGRQDBYEQMB-UHFFFAOYSA-N

Compound name

4-[[4-[[5-[2-carboxyethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamoyloxy]butanoic 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]+	602.235776	233.9
[M+Na]+	624.217718	233.2
[M-H]-	600.221224	239.8
[M+NH4]+	619.262323	231.7
[M+K]+	640.191658	231.9
[M+H-H2O]+	584.225760	221.8
[M+HCOO]-	646.226701	250.6
[M+CH3COO]-	660.242351	268.4
[M+Na-2H]-	622.203166	233.8
[M]+	601.22795142	237.5
[M]-	601.22904858	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.235776

233.9

[M+Na]+

624.217718

233.2

[M-H]-

600.221224

239.8

[M+NH4]+

619.262323

231.7

[M+K]+

640.191658

231.9

[M+H-H2O]+

584.225760

221.8

[M+HCOO]-

646.226701

250.6

[M+CH3COO]-

660.242351

268.4

[M+Na-2H]-

622.203166

233.8

[M]+

601.22795142

237.5

[M]-

601.22904858

237.5

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

Dabigatran metabolite m602

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe