PubChemLite - Schembl4770349 (C28H34Cl2FN3O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCC(CC1)C(=O)N(CCN2CCC(CC2)CC3=CC=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C28H34Cl2FN3O2/c1-20(35)33-14-10-23(11-15-33)28(36)34(25-6-7-26(29)27(30)19-25)17-16-32-12-8-22(9-13-32)18-21-2-4-24(31)5-3-21/h2-7,19,22-23H,8-18H2,1H3

InChIKey

WPVINPDTLHOBLS-UHFFFAOYSA-N

Compound name

1-acetyl-N-(3,4-dichlorophenyl)-N-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]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]+	534.20851	227.8
[M+Na]+	556.19045	229.4
[M-H]-	532.19395	234.1
[M+NH4]+	551.23505	231.0
[M+K]+	572.16439	221.9
[M+H-H2O]+	516.19849	214.2
[M+HCOO]-	578.19943	228.2
[M+CH3COO]-	592.21508	249.2
[M+Na-2H]-	554.17590	219.8
[M]+	533.20068	224.5
[M]-	533.20178	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.20851

227.8

[M+Na]+

556.19045

229.4

[M-H]-

532.19395

234.1

[M+NH4]+

551.23505

231.0

[M+K]+

572.16439

221.9

[M+H-H2O]+

516.19849

214.2

[M+HCOO]-

578.19943

228.2

[M+CH3COO]-

592.21508

249.2

[M+Na-2H]-

554.17590

219.8

[M]+

533.20068

224.5

[M]-

533.20178

224.5

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

Schembl4770349

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe