PubChemLite - Chembl312808 (C29H34ClN3O2S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)CNC3=CC=CC=C23)C4=CC(=CC=C4)Cl)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H34ClN3O2S/c1-32(36(34,35)26-10-3-2-4-11-26)21-24(23-8-7-9-25(30)20-23)14-17-33-18-15-29(16-19-33)22-31-28-13-6-5-12-27(28)29/h2-13,20,24,31H,14-19,21-22H2,1H3/t24-/m1/s1

InChIKey

LFBWQMUZWRCTEN-XMMPIXPASA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindole-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]+	524.21333	223.8
[M+Na]+	546.19527	227.1
[M-H]-	522.19877	231.6
[M+NH4]+	541.23987	231.9
[M+K]+	562.16921	219.5
[M+H-H2O]+	506.20331	213.3
[M+HCOO]-	568.20425	226.8
[M+CH3COO]-	582.21990	228.9
[M+Na-2H]-	544.18072	223.3
[M]+	523.20550	223.5
[M]-	523.20660	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.21333

223.8

[M+Na]+

546.19527

227.1

[M-H]-

522.19877

231.6

[M+NH4]+

541.23987

231.9

[M+K]+

562.16921

219.5

[M+H-H2O]+

506.20331

213.3

[M+HCOO]-

568.20425

226.8

[M+CH3COO]-

582.21990

228.9

[M+Na-2H]-

544.18072

223.3

[M]+

523.20550

223.5

[M]-

523.20660

223.5

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

Chembl312808

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe