PubChemLite - Chembl315707 (C29H31Cl2NO2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12CS(=O)C3=CC=CC=C23)CC[C@H](COCC4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl

InChI

InChI=1S/C29H31Cl2NO2S/c30-26-11-10-23(18-27(26)31)24(20-34-19-22-6-2-1-3-7-22)12-15-32-16-13-29(14-17-32)21-35(33)28-9-5-4-8-25(28)29/h1-11,18,24H,12-17,19-21H2/t24-,35?/m1/s1

InChIKey

CBMMNOSYXCNURZ-YAYCPNDQSA-N

Compound name

1'-[(3S)-3-(3,4-dichlorophenyl)-4-phenylmethoxybutyl]spiro[2H-1-benzothiophene-3,4'-piperidine] 1-oxide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	528.15254	225.7
[M+Na]+	550.13448	232.0
[M-H]-	526.13798	234.8
[M+NH4]+	545.17908	236.6
[M+K]+	566.10842	223.1
[M+H-H2O]+	510.14252	216.1
[M+HCOO]-	572.14346	226.6
[M+CH3COO]-	586.15911	231.9
[M+Na-2H]-	548.11993	221.4
[M]+	527.14471	229.4
[M]-	527.14581	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.15254

225.7

[M+Na]+

550.13448

232.0

[M-H]-

526.13798

234.8

[M+NH4]+

545.17908

236.6

[M+K]+

566.10842

223.1

[M+H-H2O]+

510.14252

216.1

[M+HCOO]-

572.14346

226.6

[M+CH3COO]-

586.15911

231.9

[M+Na-2H]-

548.11993

221.4

[M]+

527.14471

229.4

[M]-

527.14581

229.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl315707

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe