PubChemLite - Schembl4777106 (C30H39ClFN3O3)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)F)C4=CC(=C(C=C4)OC)Cl

InChI

InChI=1S/C30H39ClFN3O3/c1-22(36)34-18-12-25(13-19-34)30(37)35(27-8-9-29(38-2)28(31)21-27)15-3-14-33-16-10-24(11-17-33)20-23-4-6-26(32)7-5-23/h4-9,21,24-25H,3,10-20H2,1-2H3

InChIKey

ZFWYHIJWEOSVPF-UHFFFAOYSA-N

Compound name

1-acetyl-N-(3-chloro-4-methoxyphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]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]+	544.27368	234.4
[M+Na]+	566.25562	234.4
[M-H]-	542.25912	241.1
[M+NH4]+	561.30022	236.4
[M+K]+	582.22956	228.2
[M+H-H2O]+	526.26366	219.9
[M+HCOO]-	588.26460	239.1
[M+CH3COO]-	602.28025	253.7
[M+Na-2H]-	564.24107	226.2
[M]+	543.26585	231.3
[M]-	543.26695	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.27368

234.4

[M+Na]+

566.25562

234.4

[M-H]-

542.25912

241.1

[M+NH4]+

561.30022

236.4

[M+K]+

582.22956

228.2

[M+H-H2O]+

526.26366

219.9

[M+HCOO]-

588.26460

239.1

[M+CH3COO]-

602.28025

253.7

[M+Na-2H]-

564.24107

226.2

[M]+

543.26585

231.3

[M]-

543.26695

231.3

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

Schembl4777106

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe