PubChemLite - Chembl79716 (C29H33ClN2O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H33ClN2O2S2/c1-31(36(33,34)26-10-3-2-4-11-26)21-24(23-8-7-9-25(30)20-23)14-17-32-18-15-29(16-19-32)22-35-28-13-6-5-12-27(28)29/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1

InChIKey

SJPBJQYASJSDFQ-XMMPIXPASA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-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]+	541.17448	225.6
[M+Na]+	563.15642	229.7
[M-H]-	539.15992	235.4
[M+NH4]+	558.20102	235.6
[M+K]+	579.13036	222.7
[M+H-H2O]+	523.16446	217.1
[M+HCOO]-	585.16540	226.9
[M+CH3COO]-	599.18105	231.3
[M+Na-2H]-	561.14187	225.6
[M]+	540.16665	228.1
[M]-	540.16775	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.17448

225.6

[M+Na]+

563.15642

229.7

[M-H]-

539.15992

235.4

[M+NH4]+

558.20102

235.6

[M+K]+

579.13036

222.7

[M+H-H2O]+

523.16446

217.1

[M+HCOO]-

585.16540

226.9

[M+CH3COO]-

599.18105

231.3

[M+Na-2H]-

561.14187

225.6

[M]+

540.16665

228.1

[M]-

540.16775

228.1

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

Chembl79716

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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