Dabigatran metabolite m690 (C32H35N9O9)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)NC(=O)N)O)O)O)C4=CC=CC=N4)N=C1CNC5=CC=C(C=C5)C(=N)N

InChI

InChI=1S/C32H35N9O9/c1-40-20-10-7-17(14-19(20)38-22(40)15-37-18-8-5-16(6-9-18)28(33)34)30(47)41(21-4-2-3-12-36-21)13-11-23(42)49-31-26(45)24(43)25(44)27(50-31)29(46)39-32(35)48/h2-10,12,14,24-27,31,37,43-45H,11,13,15H2,1H3,(H3,33,34)(H3,35,39,46,48)/t24-,25-,26+,27-,31?/m0/s1

InChIKey

XRJBHAPIKOSXJS-FAPHDDPZSA-N

Compound name

[(3R,4S,5S,6S)-6-(carbamoylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl] 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]+	690.263076	253.4
[M+Na]+	712.245018	256.3
[M-H]-	688.248524	251.0
[M+NH4]+	707.289623	255.6
[M+K]+	728.218958	253.8
[M+H-H2O]+	672.253060	234.1
[M+HCOO]-	734.254001	256.5
[M+CH3COO]-	748.269651	259.7
[M+Na-2H]-	710.230466	276.4
[M]+	689.25525142	286.1
[M]-	689.25634858	286.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

690.263076

253.4

[M+Na]+

712.245018

256.3

[M-H]-

688.248524

251.0

[M+NH4]+

707.289623

255.6

[M+K]+

728.218958

253.8

[M+H-H2O]+

672.253060

234.1

[M+HCOO]-

734.254001

256.5

[M+CH3COO]-

748.269651

259.7

[M+Na-2H]-

710.230466

276.4

[M]+

689.25525142

286.1

[M]-

689.25634858

286.1

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

Dabigatran metabolite m690

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe