Rivaroxaban (C19H18ClN3O5S)

Structural Information

Molecular Formula

SMILES

C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl

InChI

InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1

InChIKey

KGFYHTZWPPHNLQ-AWEZNQCLSA-N

Compound name

5-chloro-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-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]+	436.072856	201.4
[M+Na]+	458.054798	208.0
[M-H]-	434.058304	213.4
[M+NH4]+	453.099403	209.9
[M+K]+	474.028738	205.1
[M+H-H2O]+	418.062840	194.3
[M+HCOO]-	480.063781	209.3
[M+CH3COO]-	494.079431	210.3
[M+Na-2H]-	456.040246	195.9
[M]+	435.06503142	204.3
[M]-	435.06612858	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.072856

201.4

[M+Na]+

458.054798

208.0

[M-H]-

434.058304

213.4

[M+NH4]+

453.099403

209.9

[M+K]+

474.028738

205.1

[M+H-H2O]+

418.062840

194.3

[M+HCOO]-

480.063781

209.3

[M+CH3COO]-

494.079431

210.3

[M+Na-2H]-

456.040246

195.9

[M]+

435.06503142

204.3

[M]-

435.06612858

204.3

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

Rivaroxaban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe