PubChemLite - Chembl310305 (C29H32ClN3O3S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)C3=CC=CC=C3C(=O)N2)C4=CC(=CC=C4)Cl)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H32ClN3O3S/c1-32(37(35,36)25-10-3-2-4-11-25)21-23(22-8-7-9-24(30)20-22)14-17-33-18-15-29(16-19-33)27-13-6-5-12-26(27)28(34)31-29/h2-13,20,23H,14-19,21H2,1H3,(H,31,34)/t23-/m1/s1

InChIKey

LONMDOWNWFZEMN-HSZRJFAPSA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[2H-isoindole-1,4'-piperidine]-1'-yl)butyl]-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]+	538.19258	226.7
[M+Na]+	560.17452	230.7
[M-H]-	536.17802	234.9
[M+NH4]+	555.21912	234.2
[M+K]+	576.14846	223.5
[M+H-H2O]+	520.18256	216.5
[M+HCOO]-	582.18350	230.0
[M+CH3COO]-	596.19915	231.9
[M+Na-2H]-	558.15997	226.0
[M]+	537.18475	227.5
[M]-	537.18585	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.19258

226.7

[M+Na]+

560.17452

230.7

[M-H]-

536.17802

234.9

[M+NH4]+

555.21912

234.2

[M+K]+

576.14846

223.5

[M+H-H2O]+

520.18256

216.5

[M+HCOO]-

582.18350

230.0

[M+CH3COO]-

596.19915

231.9

[M+Na-2H]-

558.15997

226.0

[M]+

537.18475

227.5

[M]-

537.18585

227.5

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

Chembl310305

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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