CID 478478

[(2s)-2-(3,4-dichlorophenyl)-4-spiro[2,3-dihydrobenzo[b]thiophene-3,4'-piperidine]-10-ylbutyl](phenylsulfonyl)amine

Structural Information

Molecular Formula
C29H30Cl2N2OS
SMILES
C1CN(CCC12CSC3=CC=CC=C23)CC[C@H](CNC(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl
InChI
InChI=1S/C29H30Cl2N2OS/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)20-35-27-9-5-4-8-24(27)29/h1-11,18,23H,12-17,19-20H2,(H,32,34)/t23-/m1/s1
InChIKey
SUDUEGVQBQVLIX-HSZRJFAPSA-N
Compound name
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.14557 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.15285 223.0
[M+Na]+ 547.13479 227.6
[M-H]- 523.13829 231.6
[M+NH4]+ 542.17939 233.5
[M+K]+ 563.10873 218.6
[M+H-H2O]+ 507.14283 213.7
[M+HCOO]- 569.14377 223.8
[M+CH3COO]- 583.15942 228.6
[M+Na-2H]- 545.12024 219.6
[M]+ 524.14502 224.1
[M]- 524.14612 224.1
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.