Dabigatran metabolite m574 (C28H27N7O7)

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)OCC(=O)O

InChI

InChI=1S/C28H27N7O7/c1-34-21-10-7-18(27(40)35(13-11-24(36)37)22-4-2-3-12-30-22)14-20(21)32-23(34)15-31-19-8-5-17(6-9-19)26(29)33-28(41)42-16-25(38)39/h2-10,12,14,31H,11,13,15-16H2,1H3,(H,36,37)(H,38,39)(H2,29,33,41)

InChIKey

AKFQDXNSRLNJTO-UHFFFAOYSA-N

Compound name

3-[[2-[[4-[N-(carboxymethoxycarbonyl)carbamimidoyl]anilino]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]+	574.204476	226.0
[M+Na]+	596.186418	226.3
[M-H]-	572.189924	232.3
[M+NH4]+	591.231023	225.0
[M+K]+	612.160358	225.3
[M+H-H2O]+	556.194460	214.3
[M+HCOO]-	618.195401	243.5
[M+CH3COO]-	632.211051	263.0
[M+Na-2H]-	594.171866	226.8
[M]+	573.19665142	229.1
[M]-	573.19774858	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.204476

226.0

[M+Na]+

596.186418

226.3

[M-H]-

572.189924

232.3

[M+NH4]+

591.231023

225.0

[M+K]+

612.160358

225.3

[M+H-H2O]+

556.194460

214.3

[M+HCOO]-

618.195401

243.5

[M+CH3COO]-

632.211051

263.0

[M+Na-2H]-

594.171866

226.8

[M]+

573.19665142

229.1

[M]-

573.19774858

229.1

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

Dabigatran metabolite m574

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe