PubChemLite - Chembl86419 (C30H34Cl2N2O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H34Cl2N2O4S2/c1-33(40(36,37)25-10-8-24(38-2)9-11-25)20-23(22-7-12-27(31)28(32)19-22)13-16-34-17-14-30(15-18-34)21-39(35)29-6-4-3-5-26(29)30/h3-12,19,23H,13-18,20-21H2,1-2H3/t23-,39?/m1/s1

InChIKey

CBYZGFYDJQMMJL-YBXHNAATSA-N

Compound name

N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-4-methoxy-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]+	621.14098	239.1
[M+Na]+	643.12292	244.4
[M-H]-	619.12642	249.2
[M+NH4]+	638.16752	246.9
[M+K]+	659.09686	238.2
[M+H-H2O]+	603.13096	231.9
[M+HCOO]-	665.13190	235.7
[M+CH3COO]-	679.14755	244.2
[M+Na-2H]-	641.10837	237.8
[M]+	620.13315	246.6
[M]-	620.13425	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.14098

239.1

[M+Na]+

643.12292

244.4

[M-H]-

619.12642

249.2

[M+NH4]+

638.16752

246.9

[M+K]+

659.09686

238.2

[M+H-H2O]+

603.13096

231.9

[M+HCOO]-

665.13190

235.7

[M+CH3COO]-

679.14755

244.2

[M+Na-2H]-

641.10837

237.8

[M]+

620.13315

246.6

[M]-

620.13425

246.6

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

Chembl86419

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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