PubChemLite - Chembl328024 (C33H34Cl2N2O3S2)

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=CC6=CC=CC=C6C=C5

InChI

InChI=1S/C33H34Cl2N2O3S2/c1-36(42(39,40)28-12-10-24-6-2-3-7-25(24)20-28)22-27(26-11-13-30(34)31(35)21-26)14-17-37-18-15-33(16-19-37)23-41(38)32-9-5-4-8-29(32)33/h2-13,20-21,27H,14-19,22-23H2,1H3/t27-,41?/m1/s1

InChIKey

MRNGFCCVLNCTQA-YTAZJQBPSA-N

Compound name

N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-2-sulfonamide

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]+	641.14608	243.8
[M+Na]+	663.12802	249.4
[M-H]-	639.13152	253.9
[M+NH4]+	658.17262	251.5
[M+K]+	679.10196	242.4
[M+H-H2O]+	623.13606	235.7
[M+HCOO]-	685.13700	239.1
[M+CH3COO]-	699.15265	248.3
[M+Na-2H]-	661.11347	243.7
[M]+	640.13825	249.9
[M]-	640.13935	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.14608

243.8

[M+Na]+

663.12802

249.4

[M-H]-

639.13152

253.9

[M+NH4]+

658.17262

251.5

[M+K]+

679.10196

242.4

[M+H-H2O]+

623.13606

235.7

[M+HCOO]-

685.13700

239.1

[M+CH3COO]-

699.15265

248.3

[M+Na-2H]-

661.11347

243.7

[M]+

640.13825

249.9

[M]-

640.13935

249.9

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

Chembl328024

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe