PubChemLite - Chembl328025 (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=CC=CC6=CC=CC=C65

InChI

InChI=1S/C33H34Cl2N2O3S2/c1-36(42(39,40)32-12-6-8-24-7-2-3-9-27(24)32)22-26(25-13-14-29(34)30(35)21-25)15-18-37-19-16-33(17-20-37)23-41(38)31-11-5-4-10-28(31)33/h2-14,21,26H,15-20,22-23H2,1H3/t26-,41?/m1/s1

InChIKey

UNJRWDQWFXSFPO-VUCMSXJASA-N

Compound name

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

Chembl328025

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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