PubChemLite - Chembl327787 (C30H32Cl2N2OS)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)CSC3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C30H32Cl2N2OS/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)21-36-28-10-6-5-9-25(28)30/h2-12,19,24H,13-18,20-21H2,1H3/t24-/m1/s1

InChIKey

PXRUBZWEIHGXGG-XMMPIXPASA-N

Compound name

N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutyl]-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]+	539.16853	227.8
[M+Na]+	561.15047	231.9
[M-H]-	537.15397	237.5
[M+NH4]+	556.19507	238.2
[M+K]+	577.12441	224.0
[M+H-H2O]+	521.15851	218.0
[M+HCOO]-	583.15945	228.7
[M+CH3COO]-	597.17510	233.4
[M+Na-2H]-	559.13592	223.1
[M]+	538.16070	230.4
[M]-	538.16180	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.16853

227.8

[M+Na]+

561.15047

231.9

[M-H]-

537.15397

237.5

[M+NH4]+

556.19507

238.2

[M+K]+

577.12441

224.0

[M+H-H2O]+

521.15851

218.0

[M+HCOO]-

583.15945

228.7

[M+CH3COO]-

597.17510

233.4

[M+Na-2H]-

559.13592

223.1

[M]+

538.16070

230.4

[M]-

538.16180

230.4

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

Chembl327787

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe