CID 216235

Sitaxsentan

Structural Information

Molecular Formula
C18H15ClN2O6S2
SMILES
CC1=CC2=C(C=C1CC(=O)C3=C(C=CS3)S(=O)(=O)NC4=C(C(=NO4)C)Cl)OCO2
InChI
InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3
InChIKey
PHWXUGHIIBDVKD-UHFFFAOYSA-N
Compound name
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

208
References

7923
Patents

454.006 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.01328 202.1
[M+Na]+ 476.99522 213.4
[M+NH4]+ 472.03982 208.0
[M+K]+ 492.96916 211.1
[M-H]- 452.99872 208.8
[M+Na-2H]- 474.98067 204.7
[M]+ 454.00545 206.8
[M]- 454.00655 206.8
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