PubChemLite - Chembl420057 (C29H32Cl2N2O2S2)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)CSC3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H32Cl2N2O2S2/c1-32(37(34,35)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-36-28-10-6-5-9-25(28)29/h2-12,19,23H,13-18,20-21H2,1H3/t23-/m1/s1

InChIKey

BMSJVKMBUPXVQE-HSZRJFAPSA-N

Compound name

N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-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]+	575.13551	230.0
[M+Na]+	597.11745	235.1
[M-H]-	573.12095	239.7
[M+NH4]+	592.16205	239.6
[M+K]+	613.09139	227.7
[M+H-H2O]+	557.12549	222.4
[M+HCOO]-	619.12643	226.6
[M+CH3COO]-	633.14208	235.4
[M+Na-2H]-	595.10290	229.0
[M]+	574.12768	234.4
[M]-	574.12878	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.13551

230.0

[M+Na]+

597.11745

235.1

[M-H]-

573.12095

239.7

[M+NH4]+

592.16205

239.6

[M+K]+

613.09139

227.7

[M+H-H2O]+

557.12549

222.4

[M+HCOO]-

619.12643

226.6

[M+CH3COO]-

633.14208

235.4

[M+Na-2H]-

595.10290

229.0

[M]+

574.12768

234.4

[M]-

574.12878

234.4

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

Chembl420057

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe