CID 5481715

Chembl310305

Structural Information

Molecular Formula
C29H32ClN3O3S
SMILES
CN(C[C@@H](CCN1CCC2(CC1)C3=CC=CC=C3C(=O)N2)C4=CC(=CC=C4)Cl)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C29H32ClN3O3S/c1-32(37(35,36)25-10-3-2-4-11-25)21-23(22-8-7-9-24(30)20-22)14-17-33-18-15-29(16-19-33)27-13-6-5-12-26(27)28(34)31-29/h2-13,20,23H,14-19,21H2,1H3,(H,31,34)/t23-/m1/s1
InChIKey
LONMDOWNWFZEMN-HSZRJFAPSA-N
Compound name
N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[2H-isoindole-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

537.1853 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.19258 226.7
[M+Na]+ 560.17452 230.7
[M-H]- 536.17802 234.9
[M+NH4]+ 555.21912 234.2
[M+K]+ 576.14846 223.5
[M+H-H2O]+ 520.18256 216.5
[M+HCOO]- 582.18350 230.0
[M+CH3COO]- 596.19915 231.9
[M+Na-2H]- 558.15997 226.0
[M]+ 537.18475 227.5
[M]- 537.18585 227.5
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.