PubChemLite - Chembl88344 (C29H31Cl3N2O3S2)

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(=CC=C5)Cl

InChI

InChI=1S/C29H31Cl3N2O3S2/c1-33(39(36,37)24-6-4-5-23(30)18-24)19-22(21-9-10-26(31)27(32)17-21)11-14-34-15-12-29(13-16-34)20-38(35)28-8-3-2-7-25(28)29/h2-10,17-18,22H,11-16,19-20H2,1H3/t22-,38?/m1/s1

InChIKey

QCBJDXAWTKFZMK-JEDURFTISA-N

Compound name

3-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[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]+	625.09145	236.1
[M+Na]+	647.07339	242.1
[M-H]-	623.07689	245.4
[M+NH4]+	642.11799	244.2
[M+K]+	663.04733	235.5
[M+H-H2O]+	607.08143	229.6
[M+HCOO]-	669.08237	228.1
[M+CH3COO]-	683.09802	240.9
[M+Na-2H]-	645.05884	233.8
[M]+	624.08362	242.5
[M]-	624.08472	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.09145

236.1

[M+Na]+

647.07339

242.1

[M-H]-

623.07689

245.4

[M+NH4]+

642.11799

244.2

[M+K]+

663.04733

235.5

[M+H-H2O]+

607.08143

229.6

[M+HCOO]-

669.08237

228.1

[M+CH3COO]-

683.09802

240.9

[M+Na-2H]-

645.05884

233.8

[M]+

624.08362

242.5

[M]-

624.08472

242.5

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

Chembl88344

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe