PubChemLite - Chembl88261 (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=C5Cl

InChI

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

InChIKey

HMEFFWIAISUKDO-JEDURFTISA-N

Compound name

2-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.

Chembl88261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe