CID 5479158

11-{(3s)-3-(3-chlorophenyl)-4-[methyl(phenylsulfonyl)amino]butyl}-1-methylspiro[1,3,4-trihydroquinoline-4,4'-piperidine]-2-one

Structural Information

Molecular Formula
C31H36ClN3O3S
SMILES
CN1C(=O)CC2(CCN(CC2)CC[C@H](CN(C)S(=O)(=O)C3=CC=CC=C3)C4=CC(=CC=C4)Cl)C5=CC=CC=C51
InChI
InChI=1S/C31H36ClN3O3S/c1-33(39(37,38)27-11-4-3-5-12-27)23-25(24-9-8-10-26(32)21-24)15-18-35-19-16-31(17-20-35)22-30(36)34(2)29-14-7-6-13-28(29)31/h3-14,21,25H,15-20,22-23H2,1-2H3/t25-/m1/s1
InChIKey
QGZSUPYIDDSXTG-RUZDIDTESA-N
Compound name
N-[(2S)-2-(3-chlorophenyl)-4-(1-methyl-2-oxospiro[3H-quinoline-4,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.2166 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.22388 232.9
[M+Na]+ 588.20582 236.0
[M-H]- 564.20932 241.1
[M+NH4]+ 583.25042 237.9
[M+K]+ 604.17976 229.3
[M+H-H2O]+ 548.21386 220.5
[M+HCOO]- 610.21480 234.4
[M+CH3COO]- 624.23045 237.2
[M+Na-2H]- 586.19127 233.0
[M]+ 565.21605 233.8
[M]- 565.21715 233.8
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.