PubChemLite - Chembl315293 (C30H34Cl2N2O3S2)

Structural Information

Molecular Formula

SMILES

CCN(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

InChI

InChI=1S/C30H34Cl2N2O3S2/c1-2-34(39(36,37)25-8-4-3-5-9-25)21-24(23-12-13-27(31)28(32)20-23)14-17-33-18-15-30(16-19-33)22-38(35)29-11-7-6-10-26(29)30/h3-13,20,24H,2,14-19,21-22H2,1H3/t24-,38?/m1/s1

InChIKey

JHFSXSQRPYGVML-WXKMRPJQSA-N

Compound name

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

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]+	605.14608	236.9
[M+Na]+	627.12802	242.0
[M-H]-	603.13152	246.7
[M+NH4]+	622.17262	245.3
[M+K]+	643.10196	234.9
[M+H-H2O]+	587.13606	229.4
[M+HCOO]-	649.13700	233.4
[M+CH3COO]-	663.15265	242.0
[M+Na-2H]-	625.11347	235.5
[M]+	604.13825	242.7
[M]-	604.13935	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.14608

236.9

[M+Na]+

627.12802

242.0

[M-H]-

603.13152

246.7

[M+NH4]+

622.17262

245.3

[M+K]+

643.10196

234.9

[M+H-H2O]+

587.13606

229.4

[M+HCOO]-

649.13700

233.4

[M+CH3COO]-

663.15265

242.0

[M+Na-2H]-

625.11347

235.5

[M]+

604.13825

242.7

[M]-

604.13935

242.7

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

Chembl315293

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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