PubChemLite - Chembl83311 (C30H34ClN3O3S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)CNC(=O)C3=CC=CC=C23)C4=CC(=CC=C4)Cl)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C30H34ClN3O3S/c1-33(38(36,37)26-10-3-2-4-11-26)21-24(23-8-7-9-25(31)20-23)14-17-34-18-15-30(16-19-34)22-32-29(35)27-12-5-6-13-28(27)30/h2-13,20,24H,14-19,21-22H2,1H3,(H,32,35)/t24-/m1/s1

InChIKey

YCWXLGCHCDRVJP-XMMPIXPASA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-(1-oxospiro[2,3-dihydroisoquinoline-4,4'-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]+	552.20818	227.1
[M+Na]+	574.19012	229.4
[M-H]-	550.19362	233.9
[M+NH4]+	569.23472	231.7
[M+K]+	590.16406	222.2
[M+H-H2O]+	534.19816	215.3
[M+HCOO]-	596.19910	227.7
[M+CH3COO]-	610.21475	230.9
[M+Na-2H]-	572.17557	228.3
[M]+	551.20035	225.7
[M]-	551.20145	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.20818

227.1

[M+Na]+

574.19012

229.4

[M-H]-

550.19362

233.9

[M+NH4]+

569.23472

231.7

[M+K]+

590.16406

222.2

[M+H-H2O]+

534.19816

215.3

[M+HCOO]-

596.19910

227.7

[M+CH3COO]-

610.21475

230.9

[M+Na-2H]-

572.17557

228.3

[M]+

551.20035

225.7

[M]-

551.20145

225.7

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

Chembl83311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe