CID 478479

10-{(3s)-3-(3,4-dichlorophenyl)-4-[(phenylsulfonyl)amino]butyl}spiro[2,3-dihydrobenzo[b]thiophene-3,4'-piperidine]-1-one

Structural Information

Molecular Formula
C29H30Cl2N2O2S
SMILES
C1CN(CCC12CS(=O)C3=CC=CC=C23)CC[C@H](CNC(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl
InChI
InChI=1S/C29H30Cl2N2O2S/c30-25-11-10-22(18-26(25)31)23(19-32-28(34)21-6-2-1-3-7-21)12-15-33-16-13-29(14-17-33)20-36(35)27-9-5-4-8-24(27)29/h1-11,18,23H,12-17,19-20H2,(H,32,34)/t23-,36?/m1/s1
InChIKey
VMRRMNAKWRNSCA-OSGDARACSA-N
Compound name
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.1405 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.14778 226.2
[M+Na]+ 563.12972 231.5
[M-H]- 539.13322 235.2
[M+NH4]+ 558.17432 236.2
[M+K]+ 579.10366 222.8
[M+H-H2O]+ 523.13776 217.2
[M+HCOO]- 585.13870 227.3
[M+CH3COO]- 599.15435 231.9
[M+Na-2H]- 561.11517 222.4
[M]+ 540.13995 228.4
[M]- 540.14105 228.4
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.