PubChemLite - Chembl421356 (C29H32Cl2N2O4S2)

Structural Information

Molecular Formula

SMILES

CN(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/C29H32Cl2N2O4S2/c1-32(39(36,37)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-38(34,35)28-10-6-5-9-25(28)29/h2-12,19,23H,13-18,20-21H2,1H3/t23-/m1/s1

InChIKey

PJHBYMVWXMMXGU-HSZRJFAPSA-N

Compound name

N-[(2S)-2-(3,4-dichlorophenyl)-4-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-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]+	607.12532	234.2
[M+Na]+	629.10726	240.4
[M-H]-	605.11076	244.3
[M+NH4]+	624.15186	244.2
[M+K]+	645.08120	234.2
[M+H-H2O]+	589.11530	227.2
[M+HCOO]-	651.11624	231.4
[M+CH3COO]-	665.13189	239.9
[M+Na-2H]-	627.09271	235.5
[M]+	606.11749	240.9
[M]-	606.11859	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.12532

234.2

[M+Na]+

629.10726

240.4

[M-H]-

605.11076

244.3

[M+NH4]+

624.15186

244.2

[M+K]+

645.08120

234.2

[M+H-H2O]+

589.11530

227.2

[M+HCOO]-

651.11624

231.4

[M+CH3COO]-

665.13189

239.9

[M+Na-2H]-

627.09271

235.5

[M]+

606.11749

240.9

[M]-

606.11859

240.9

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

Chembl421356

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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