PubChemLite - Rivaroxaban metabolite m8 (C19H18ClN3O6S)

Structural Information

Molecular Formula

SMILES

C1[C@@H](OC(=O)N1C2=CC=C(C=C2)N3C(COCC3=O)O)CNC(=O)C4=CC=C(S4)Cl

InChI

InChI=1S/C19H18ClN3O6S/c20-15-6-5-14(30-15)18(26)21-7-13-8-22(19(27)29-13)11-1-3-12(4-2-11)23-16(24)9-28-10-17(23)25/h1-6,13,16,24H,7-10H2,(H,21,26)/t13-,16?/m0/s1

InChIKey

DZZZOMQJUMULNY-KNVGNIICSA-N

Compound name

5-chloro-N-[[(5S)-3-[4-(3-hydroxy-5-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide

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]+	452.06778	203.4
[M+Na]+	474.04972	210.0
[M-H]-	450.05322	214.4
[M+NH4]+	469.09432	210.7
[M+K]+	490.02366	207.1
[M+H-H2O]+	434.05776	196.9
[M+HCOO]-	496.05870	210.0
[M+CH3COO]-	510.07435	211.8
[M+Na-2H]-	472.03517	197.6
[M]+	451.05995	206.5
[M]-	451.06105	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.06778

203.4

[M+Na]+

474.04972

210.0

[M-H]-

450.05322

214.4

[M+NH4]+

469.09432

210.7

[M+K]+

490.02366

207.1

[M+H-H2O]+

434.05776

196.9

[M+HCOO]-

496.05870

210.0

[M+CH3COO]-

510.07435

211.8

[M+Na-2H]-

472.03517

197.6

[M]+

451.05995

206.5

[M]-

451.06105

206.5

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

Rivaroxaban metabolite m8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe