PubChemLite - 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]+	486.18843	211.0
[M+Na]+	508.17037	214.4
[M-H]-	484.17387	218.5
[M+NH4]+	503.21497	214.5
[M+K]+	524.14431	210.8
[M+H-H2O]+	468.17841	199.5
[M+HCOO]-	530.17935	230.7
[M+CH3COO]-	544.19500	250.0
[M+Na-2H]-	506.15582	212.2
[M]+	485.18060	211.5
[M]-	485.18170	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.18843

211.0

[M+Na]+

508.17037

214.4

[M-H]-

484.17387

218.5

[M+NH4]+

503.21497

214.5

[M+K]+

524.14431

210.8

[M+H-H2O]+

468.17841

199.5

[M+HCOO]-

530.17935

230.7

[M+CH3COO]-

544.19500

250.0

[M+Na-2H]-

506.15582

212.2

[M]+

485.18060

211.5

[M]-

485.18170

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