PubChemLite - Chembl89043 (C30H32Cl2N2O2S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C30H32Cl2N2O2S/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)21-37(36)28-10-6-5-9-25(28)30/h2-12,19,24H,13-18,20-21H2,1H3/t24-,37?/m1/s1

InChIKey

DKYFMNJPZUVNFV-ABSAFCAXSA-N

Compound name

N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[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]+	555.16338	230.7
[M+Na]+	577.14532	235.5
[M-H]-	553.14882	240.8
[M+NH4]+	572.18992	240.6
[M+K]+	593.11926	227.9
[M+H-H2O]+	537.15336	221.2
[M+HCOO]-	599.15430	231.8
[M+CH3COO]-	613.16995	236.4
[M+Na-2H]-	575.13077	225.7
[M]+	554.15555	234.4
[M]-	554.15665	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.16338

230.7

[M+Na]+

577.14532

235.5

[M-H]-

553.14882

240.8

[M+NH4]+

572.18992

240.6

[M+K]+

593.11926

227.9

[M+H-H2O]+

537.15336

221.2

[M+HCOO]-

599.15430

231.8

[M+CH3COO]-

613.16995

236.4

[M+Na-2H]-

575.13077

225.7

[M]+

554.15555

234.4

[M]-

554.15665

234.4

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

Chembl89043

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe