PubChemLite - Chembl330734 (C30H34Cl2N2O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H34Cl2N2O4S2/c1-2-34(40(37,38)25-8-4-3-5-9-25)21-24(23-12-13-27(31)28(32)20-23)14-17-33-18-15-30(16-19-33)22-39(35,36)29-11-7-6-10-26(29)30/h3-13,20,24H,2,14-19,21-22H2,1H3/t24-/m1/s1

InChIKey

QLWQXUNYTZTCEO-XMMPIXPASA-N

Compound name

N-[(2S)-2-(3,4-dichlorophenyl)-4-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-ethylbenzenesulfonamide

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]+	621.14098	237.8
[M+Na]+	643.12292	243.6
[M-H]-	619.12642	247.7
[M+NH4]+	638.16752	247.3
[M+K]+	659.09686	237.2
[M+H-H2O]+	603.13096	230.7
[M+HCOO]-	665.13190	234.7
[M+CH3COO]-	679.14755	243.1
[M+Na-2H]-	641.10837	238.7
[M]+	620.13315	244.7
[M]-	620.13425	244.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.14098

237.8

[M+Na]+

643.12292

243.6

[M-H]-

619.12642

247.7

[M+NH4]+

638.16752

247.3

[M+K]+

659.09686

237.2

[M+H-H2O]+

603.13096

230.7

[M+HCOO]-

665.13190

234.7

[M+CH3COO]-

679.14755

243.1

[M+Na-2H]-

641.10837

238.7

[M]+

620.13315

244.7

[M]-

620.13425

244.7

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

Chembl330734

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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