PubChemLite - Schembl4768886 (C30H38Cl2FN3O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCC(CC1)C(=O)N(CCCCN2CCC(CC2)CC3=CC=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C30H38Cl2FN3O2/c1-22(37)35-18-12-25(13-19-35)30(38)36(27-8-9-28(31)29(32)21-27)15-3-2-14-34-16-10-24(11-17-34)20-23-4-6-26(33)7-5-23/h4-9,21,24-25H,2-3,10-20H2,1H3

InChIKey

CDYLYYMMDQNEEE-UHFFFAOYSA-N

Compound name

1-acetyl-N-(3,4-dichlorophenyl)-N-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]piperidine-4-carboxamide

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]+	562.23978	236.1
[M+Na]+	584.22172	236.8
[M-H]-	560.22522	242.0
[M+NH4]+	579.26632	238.2
[M+K]+	600.19566	229.0
[M+H-H2O]+	544.22976	222.1
[M+HCOO]-	606.23070	235.8
[M+CH3COO]-	620.24635	254.7
[M+Na-2H]-	582.20717	227.2
[M]+	561.23195	233.5
[M]-	561.23305	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.23978

236.1

[M+Na]+

584.22172

236.8

[M-H]-

560.22522

242.0

[M+NH4]+

579.26632

238.2

[M+K]+

600.19566

229.0

[M+H-H2O]+

544.22976

222.1

[M+HCOO]-

606.23070

235.8

[M+CH3COO]-

620.24635

254.7

[M+Na-2H]-

582.20717

227.2

[M]+

561.23195

233.5

[M]-

561.23305

233.5

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

Schembl4768886

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe