PubChemLite - Schembl8327352 (C30H35ClN2O3S2)

Structural Information

Molecular Formula

SMILES

CN(CC(CCCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=CC=C4)Cl)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C30H35ClN2O3S2/c1-32(38(35,36)27-12-3-2-4-13-27)22-25(24-9-7-11-26(31)21-24)10-8-18-33-19-16-30(17-20-33)23-37(34)29-15-6-5-14-28(29)30/h2-7,9,11-15,21,25H,8,10,16-20,22-23H2,1H3

InChIKey

XUAYAHPLIUBUPL-UHFFFAOYSA-N

Compound name

N-[2-(3-chlorophenyl)-5-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)pentyl]-N-methylbenzenesulfonamide

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]+	571.18501	232.9
[M+Na]+	593.16695	237.1
[M-H]-	569.17045	242.8
[M+NH4]+	588.21155	241.7
[M+K]+	609.14089	230.1
[M+H-H2O]+	553.17499	224.5
[M+HCOO]-	615.17593	234.0
[M+CH3COO]-	629.19158	238.2
[M+Na-2H]-	591.15240	232.4
[M]+	570.17718	236.8
[M]-	570.17828	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.18501

232.9

[M+Na]+

593.16695

237.1

[M-H]-

569.17045

242.8

[M+NH4]+

588.21155

241.7

[M+K]+

609.14089

230.1

[M+H-H2O]+

553.17499

224.5

[M+HCOO]-

615.17593

234.0

[M+CH3COO]-

629.19158

238.2

[M+Na-2H]-

591.15240

232.4

[M]+

570.17718

236.8

[M]-

570.17828

236.8

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

Schembl8327352

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe