PubChemLite - Chembl90152 (C29H40N2O4S2)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC2(CC1)CS(=O)(=O)C3=CC=CC=C23)C4CCCCC4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H40N2O4S2/c1-30(37(34,35)26-12-6-3-7-13-26)22-25(24-10-4-2-5-11-24)16-19-31-20-17-29(18-21-31)23-36(32,33)28-15-9-8-14-27(28)29/h3,6-9,12-15,24-25H,2,4-5,10-11,16-23H2,1H3

InChIKey

QBSQVEJPDGVATG-UHFFFAOYSA-N

Compound name

N-[2-cyclohexyl-4-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-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]+	545.25018	226.4
[M+Na]+	567.23212	227.4
[M-H]-	543.23562	234.3
[M+NH4]+	562.27672	236.4
[M+K]+	583.20606	222.7
[M+H-H2O]+	527.24016	217.8
[M+HCOO]-	589.24110	228.3
[M+CH3COO]-	603.25675	230.7
[M+Na-2H]-	565.21757	227.0
[M]+	544.24235	224.4
[M]-	544.24345	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.25018

226.4

[M+Na]+

567.23212

227.4

[M-H]-

543.23562

234.3

[M+NH4]+

562.27672

236.4

[M+K]+

583.20606

222.7

[M+H-H2O]+

527.24016

217.8

[M+HCOO]-

589.24110

228.3

[M+CH3COO]-

603.25675

230.7

[M+Na-2H]-

565.21757

227.0

[M]+

544.24235

224.4

[M]-

544.24345

224.4

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

Chembl90152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe