CID 5481717

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

Structural Information

Molecular Formula
C32H38ClN3O3S
SMILES
CCN1CC2(CCN(CC2)CC[C@H](CN(C)S(=O)(=O)C3=CC=CC=C3)C4=CC(=CC=C4)Cl)C5=CC=CC=C5C1=O
InChI
InChI=1S/C32H38ClN3O3S/c1-3-36-24-32(30-15-8-7-14-29(30)31(36)37)17-20-35(21-18-32)19-16-26(25-10-9-11-27(33)22-25)23-34(2)40(38,39)28-12-5-4-6-13-28/h4-15,22,26H,3,16-21,23-24H2,1-2H3/t26-/m1/s1
InChIKey
MPTXJAOIIUTJBA-AREMUKBSSA-N
Compound name
N-[(2S)-2-(3-chlorophenyl)-4-(2-ethyl-1-oxospiro[3H-isoquinoline-4,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.23224 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.23952 236.8
[M+Na]+ 602.22146 239.4
[M-H]- 578.22496 244.8
[M+NH4]+ 597.26606 241.1
[M+K]+ 618.19540 232.6
[M+H-H2O]+ 562.22950 224.2
[M+HCOO]- 624.23044 238.0
[M+CH3COO]- 638.24609 240.6
[M+Na-2H]- 600.20691 236.5
[M]+ 579.23169 238.0
[M]- 579.23279 238.0
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.