PubChemLite - Chembl83745 (C30H34ClN3O3S)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C2=CC=CC=C2C13CCN(CC3)CC[C@H](CN(C)S(=O)(=O)C4=CC=CC=C4)C5=CC(=CC=C5)Cl

InChI

InChI=1S/C30H34ClN3O3S/c1-32(38(36,37)26-11-4-3-5-12-26)22-24(23-9-8-10-25(31)21-23)15-18-34-19-16-30(17-20-34)28-14-7-6-13-27(28)29(35)33(30)2/h3-14,21,24H,15-20,22H2,1-2H3/t24-/m1/s1

InChIKey

WFIFDHURFZVODR-XMMPIXPASA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-3-oxospiro[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]+	552.20818	232.4
[M+Na]+	574.19012	237.1
[M-H]-	550.19362	242.1
[M+NH4]+	569.23472	240.3
[M+K]+	590.16406	230.5
[M+H-H2O]+	534.19816	221.8
[M+HCOO]-	596.19910	236.7
[M+CH3COO]-	610.21475	238.0
[M+Na-2H]-	572.17557	230.7
[M]+	551.20035	235.6
[M]-	551.20145	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.20818

232.4

[M+Na]+

574.19012

237.1

[M-H]-

550.19362

242.1

[M+NH4]+

569.23472

240.3

[M+K]+

590.16406

230.5

[M+H-H2O]+

534.19816

221.8

[M+HCOO]-

596.19910

236.7

[M+CH3COO]-

610.21475

238.0

[M+Na-2H]-

572.17557

230.7

[M]+

551.20035

235.6

[M]-

551.20145

235.6

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

Chembl83745

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe