PubChemLite - Schembl8607806 (C30H35ClN2O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H35ClN2O4S2/c1-32(39(36,37)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)23-38(34,35)29-15-6-5-14-28(29)30/h2-7,9,11-15,21,25H,8,10,16-20,22-23H2,1H3

InChIKey

AYGMHWNUQXSLPF-UHFFFAOYSA-N

Compound name

N-[2-(3-chlorophenyl)-5-(1,1-dioxospiro[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]+	587.17995	235.0
[M+Na]+	609.16189	239.8
[M-H]-	585.16539	244.8
[M+NH4]+	604.20649	244.8
[M+K]+	625.13583	233.6
[M+H-H2O]+	569.16993	226.8
[M+HCOO]-	631.17087	236.4
[M+CH3COO]-	645.18652	240.4
[M+Na-2H]-	607.14734	236.7
[M]+	586.17212	240.0
[M]-	586.17322	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.17995

235.0

[M+Na]+

609.16189

239.8

[M-H]-

585.16539

244.8

[M+NH4]+

604.20649

244.8

[M+K]+

625.13583

233.6

[M+H-H2O]+

569.16993

226.8

[M+HCOO]-

631.17087

236.4

[M+CH3COO]-

645.18652

240.4

[M+Na-2H]-

607.14734

236.7

[M]+

586.17212

240.0

[M]-

586.17322

240.0

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

Schembl8607806

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe