CID 59190906

Rivaroxaban m6

Structural Information

Molecular Formula
C17H18ClN3O4S
SMILES
C1[C@@H](OC(=O)N1C2=CC=C(C=C2)NCCO)CNC(=O)C3=CC=C(S3)Cl
InChI
InChI=1S/C17H18ClN3O4S/c18-15-6-5-14(26-15)16(23)20-9-13-10-21(17(24)25-13)12-3-1-11(2-4-12)19-7-8-22/h1-6,13,19,22H,7-10H2,(H,20,23)/t13-/m0/s1
InChIKey
SHYGJDDTGJVQSP-ZDUSSCGKSA-N
Compound name
5-chloro-N-[[(5S)-3-[4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

395.07065 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.077926 191.4
[M+Na]+ 418.059868 198.0
[M-H]- 394.063374 200.0
[M+NH4]+ 413.104473 203.7
[M+K]+ 434.033808 193.3
[M+H-H2O]+ 378.067910 184.8
[M+HCOO]- 440.068851 204.0
[M+CH3COO]- 454.084501 217.0
[M+Na-2H]- 416.045316 188.4
[M]+ 395.07010142 195.5
[M]- 395.07119858 195.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe