PubChemLite - Chembl89251 (C28H30Cl2N2O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H30Cl2N2O3S2/c29-25-11-10-21(18-26(25)30)22(19-31-37(34,35)23-6-2-1-3-7-23)12-15-32-16-13-28(14-17-32)20-36(33)27-9-5-4-8-24(27)28/h1-11,18,22,31H,12-17,19-20H2/t22-,36?/m1/s1

InChIKey

HIMMHTUVMHCSMF-FKZKSYQESA-N

Compound name

N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzenesulfonamide

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]+	577.11478	229.0
[M+Na]+	599.09672	235.1
[M-H]-	575.10022	237.9
[M+NH4]+	594.14132	238.1
[M+K]+	615.07066	226.9
[M+H-H2O]+	559.10476	222.1
[M+HCOO]-	621.10570	225.8
[M+CH3COO]-	635.12135	234.5
[M+Na-2H]-	597.08217	229.0
[M]+	576.10695	233.1
[M]-	576.10805	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.11478

229.0

[M+Na]+

599.09672

235.1

[M-H]-

575.10022

237.9

[M+NH4]+

594.14132

238.1

[M+K]+

615.07066

226.9

[M+H-H2O]+

559.10476

222.1

[M+HCOO]-

621.10570

225.8

[M+CH3COO]-

635.12135

234.5

[M+Na-2H]-

597.08217

229.0

[M]+

576.10695

233.1

[M]-

576.10805

233.1

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

Chembl89251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe