PubChemLite - Chembl89958 (C29H34N2O4S2)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC2(CC1)CS(=O)(=O)C3=CC=CC=C23)C4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H34N2O4S2/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/h2-15,25H,16-23H2,1H3

InChIKey

LWNXOLJBTUPOET-UHFFFAOYSA-N

Compound name

N-[4-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-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]+	539.20328	226.7
[M+Na]+	561.18522	230.7
[M-H]-	537.18872	236.1
[M+NH4]+	556.22982	237.2
[M+K]+	577.15916	225.4
[M+H-H2O]+	521.19326	217.7
[M+HCOO]-	583.19420	232.7
[M+CH3COO]-	597.20985	232.5
[M+Na-2H]-	559.17067	229.4
[M]+	538.19545	228.5
[M]-	538.19655	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.20328

226.7

[M+Na]+

561.18522

230.7

[M-H]-

537.18872

236.1

[M+NH4]+

556.22982

237.2

[M+K]+

577.15916

225.4

[M+H-H2O]+

521.19326

217.7

[M+HCOO]-

583.19420

232.7

[M+CH3COO]-

597.20985

232.5

[M+Na-2H]-

559.17067

229.4

[M]+

538.19545

228.5

[M]-

538.19655

228.5

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

Chembl89958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe