PubChemLite - Chembl39049 (C30H32Cl2N2O2)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC2(CC1)C3=CC=CC=C3CO2)C4=CC(=C(C=C4)Cl)Cl)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C30H32Cl2N2O2/c1-33(29(35)22-7-3-2-4-8-22)20-24(23-11-12-27(31)28(32)19-23)13-16-34-17-14-30(15-18-34)26-10-6-5-9-25(26)21-36-30/h2-12,19,24H,13-18,20-21H2,1H3

InChIKey

PAJATZREFKABGD-UHFFFAOYSA-N

Compound name

N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-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]+	523.19138	226.8
[M+Na]+	545.17332	241.5
[M+NH4]+	540.21792	236.6
[M+K]+	561.14726	230.8
[M-H]-	521.17682	236.0
[M+Na-2H]-	543.15877	235.2
[M]+	522.18355	232.4
[M]-	522.18465	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.19138

226.8

[M+Na]+

545.17332

241.5

[M+NH4]+

540.21792

236.6

[M+K]+

561.14726

230.8

[M-H]-

521.17682

236.0

[M+Na-2H]-

543.15877

235.2

[M]+

522.18355

232.4

[M]-

522.18465

232.4

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

Chembl39049

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe