PubChemLite - Dabigatran metabolite m636 (C31H37N7O8)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)OCC(C(C(C(CO)O)O)O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C31H37N7O8/c1-37-22-10-7-19(14-21(22)36-26(37)15-35-20-8-5-18(6-9-20)30(32)33)31(45)38(25-4-2-3-12-34-25)13-11-27(42)46-17-24(41)29(44)28(43)23(40)16-39/h2-10,12,14,23-24,28-29,35,39-41,43-44H,11,13,15-17H2,1H3,(H3,32,33)

InChIKey

FOEPNRPCVXSDCY-UHFFFAOYSA-N

Compound name

2,3,4,5,6-pentahydroxyhexyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

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]+	636.27768	239.6
[M+Na]+	658.25962	243.9
[M-H]-	634.26312	238.3
[M+NH4]+	653.30422	242.2
[M+K]+	674.23356	237.8
[M+H-H2O]+	618.26766	217.9
[M+HCOO]-	680.26860	243.5
[M+CH3COO]-	694.28425	272.4
[M+Na-2H]-	656.24507	258.5
[M]+	635.26985	274.4
[M]-	635.27095	274.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.27768

239.6

[M+Na]+

658.25962

243.9

[M-H]-

634.26312

238.3

[M+NH4]+

653.30422

242.2

[M+K]+

674.23356

237.8

[M+H-H2O]+

618.26766

217.9

[M+HCOO]-

680.26860

243.5

[M+CH3COO]-

694.28425

272.4

[M+Na-2H]-

656.24507

258.5

[M]+

635.26985

274.4

[M]-

635.27095

274.4

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

Dabigatran metabolite m636

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe