CID 164571563

Riselcaftor

Structural Information

Molecular Formula
C29H28N2O5S
SMILES
CC1=CC(=C(C=C1)OC)[C@]2(C[C@@H](CO2)C3=CC=CC=C3)C(=O)NS(=O)(=O)C4=CC=CC5=C4C=CC(=N5)C
InChI
InChI=1S/C29H28N2O5S/c1-19-12-15-26(35-3)24(16-19)29(17-22(18-36-29)21-8-5-4-6-9-21)28(32)31-37(33,34)27-11-7-10-25-23(27)14-13-20(2)30-25/h4-16,22H,17-18H2,1-3H3,(H,31,32)/t22-,29+/m0/s1
InChIKey
ILQPLXMPYBURHT-PZGXJGMVSA-N
Compound name
(2R,4R)-2-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-4-phenyloxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

516.1719 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.17918 224.2
[M+Na]+ 539.16112 230.7
[M-H]- 515.16462 236.9
[M+NH4]+ 534.20572 231.7
[M+K]+ 555.13506 226.8
[M+H-H2O]+ 499.16916 214.2
[M+HCOO]- 561.17010 236.5
[M+CH3COO]- 575.18575 231.9
[M+Na-2H]- 537.14657 225.5
[M]+ 516.17135 228.6
[M]- 516.17245 228.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.