Dabigatran metabolite m486 (C25H23N7O4)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1C(=O)NC4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C25H23N7O4/c1-31-19-10-7-16(25(36)32(13-11-21(33)34)20-4-2-3-12-28-20)14-18(19)30-23(31)24(35)29-17-8-5-15(6-9-17)22(26)27/h2-10,12,14H,11,13H2,1H3,(H3,26,27)(H,29,35)(H,33,34)

InChIKey

CRKDWMFDEAYERL-UHFFFAOYSA-N

Compound name

3-[[2-[(4-carbamimidoylphenyl)carbamoyl]-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]+	486.188426	211.0
[M+Na]+	508.170368	214.4
[M-H]-	484.173874	218.5
[M+NH4]+	503.214973	214.5
[M+K]+	524.144308	210.8
[M+H-H2O]+	468.178410	199.5
[M+HCOO]-	530.179351	230.7
[M+CH3COO]-	544.195001	250.0
[M+Na-2H]-	506.155816	212.2
[M]+	485.18060142	211.5
[M]-	485.18169858	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.188426

211.0

[M+Na]+

508.170368

214.4

[M-H]-

484.173874

218.5

[M+NH4]+

503.214973

214.5

[M+K]+

524.144308

210.8

[M+H-H2O]+

468.178410

199.5

[M+HCOO]-

530.179351

230.7

[M+CH3COO]-

544.195001

250.0

[M+Na-2H]-

506.155816

212.2

[M]+

485.18060142

211.5

[M]-

485.18169858

211.5

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

Dabigatran metabolite m486

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe