PubChemLite - Chembl330550 (C30H32Cl2N2O3S)

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)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C30H32Cl2N2O3S/c1-33(29(35)22-7-3-2-4-8-22)20-24(23-11-12-26(31)27(32)19-23)13-16-34-17-14-30(15-18-34)21-38(36,37)28-10-6-5-9-25(28)30/h2-12,19,24H,13-18,20-21H2,1H3/t24-/m1/s1

InChIKey

XZHVHHOWNXSPBL-XMMPIXPASA-N

Compound name

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

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]+	571.15834	231.5
[M+Na]+	593.14028	237.3
[M-H]-	569.14378	241.9
[M+NH4]+	588.18488	242.6
[M+K]+	609.11422	230.4
[M+H-H2O]+	553.14832	222.3
[M+HCOO]-	615.14926	233.1
[M+CH3COO]-	629.16491	237.6
[M+Na-2H]-	591.12573	228.4
[M]+	570.15051	236.4
[M]-	570.15161	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.15834

231.5

[M+Na]+

593.14028

237.3

[M-H]-

569.14378

241.9

[M+NH4]+

588.18488

242.6

[M+K]+

609.11422

230.4

[M+H-H2O]+

553.14832

222.3

[M+HCOO]-

615.14926

233.1

[M+CH3COO]-

629.16491

237.6

[M+Na-2H]-

591.12573

228.4

[M]+

570.15051

236.4

[M]-

570.15161

236.4

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

Chembl330550

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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