PubChemLite - Chembl313072 (C29H31Cl2N3O6S2)

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)[N+](=O)[O-]

InChI

InChI=1S/C29H31Cl2N3O6S2/c1-32(42(39,40)24-6-4-5-23(18-24)34(35)36)19-22(21-9-10-26(30)27(31)17-21)11-14-33-15-12-29(13-16-33)20-41(37,38)28-8-3-2-7-25(28)29/h2-10,17-18,22H,11-16,19-20H2,1H3/t22-/m1/s1

InChIKey

WJKSMIKOFOWSCB-JOCHJYFZSA-N

Compound name

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

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]+	652.11043	240.9
[M+Na]+	674.09237	242.8
[M-H]-	650.09587	250.0
[M+NH4]+	669.13697	247.1
[M+K]+	690.06631	234.3
[M+H-H2O]+	634.10041	238.2
[M+HCOO]-	696.10135	238.1
[M+CH3COO]-	710.11700	253.8
[M+Na-2H]-	672.07782	245.9
[M]+	651.10260	245.2
[M]-	651.10370	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.11043

240.9

[M+Na]+

674.09237

242.8

[M-H]-

650.09587

250.0

[M+NH4]+

669.13697

247.1

[M+K]+

690.06631

234.3

[M+H-H2O]+

634.10041

238.2

[M+HCOO]-

696.10135

238.1

[M+CH3COO]-

710.11700

253.8

[M+Na-2H]-

672.07782

245.9

[M]+

651.10260

245.2

[M]-

651.10370

245.2

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

Chembl313072

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe