CID 5481732

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

Structural Information

Molecular Formula
C31H34Cl2N2OS
SMILES
CCN(C[C@@H](CCN1CCC2(CC1)CSC3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C31H34Cl2N2OS/c1-2-35(30(36)23-8-4-3-5-9-23)21-25(24-12-13-27(32)28(33)20-24)14-17-34-18-15-31(16-19-34)22-37-29-11-7-6-10-26(29)31/h3-13,20,25H,2,14-19,21-22H2,1H3/t25-/m1/s1
InChIKey
LQPAGJPQCVGLFP-RUZDIDTESA-N
Compound name
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-N-ethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.1769 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.18418 231.8
[M+Na]+ 575.16612 235.4
[M-H]- 551.16962 241.3
[M+NH4]+ 570.21072 241.7
[M+K]+ 591.14006 227.4
[M+H-H2O]+ 535.17416 221.8
[M+HCOO]- 597.17510 232.3
[M+CH3COO]- 611.19075 237.0
[M+Na-2H]- 573.15157 226.7
[M]+ 552.17635 234.7
[M]- 552.17745 234.7
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.