PubChemLite - N-(3-(4-(4,4-bis(4-fluorophenyl)butyl)-1-piperazinyl)-2-hydroxypropyl)-n-phenylacetamide (C31H37F2N3O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N(CC(CN1CCN(CC1)CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)O)C4=CC=CC=C4

InChI

InChI=1S/C31H37F2N3O2/c1-24(37)36(29-6-3-2-4-7-29)23-30(38)22-35-20-18-34(19-21-35)17-5-8-31(25-9-13-27(32)14-10-25)26-11-15-28(33)16-12-26/h2-4,6-7,9-16,30-31,38H,5,8,17-23H2,1H3

InChIKey

CVMXDGCSHBDZSA-UHFFFAOYSA-N

Compound name

N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylacetamide

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]+	522.29268	229.7
[M+Na]+	544.27462	228.6
[M-H]-	520.27812	234.0
[M+NH4]+	539.31922	230.4
[M+K]+	560.24856	221.9
[M+H-H2O]+	504.28266	213.8
[M+HCOO]-	566.28360	238.8
[M+CH3COO]-	580.29925	249.8
[M+Na-2H]-	542.26007	223.6
[M]+	521.28485	223.6
[M]-	521.28595	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.29268

229.7

[M+Na]+

544.27462

228.6

[M-H]-

520.27812

234.0

[M+NH4]+

539.31922

230.4

[M+K]+

560.24856

221.9

[M+H-H2O]+

504.28266

213.8

[M+HCOO]-

566.28360

238.8

[M+CH3COO]-

580.29925

249.8

[M+Na-2H]-

542.26007

223.6

[M]+

521.28485

223.6

[M]-

521.28595

223.6

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

N-(3-(4-(4,4-bis(4-fluorophenyl)butyl)-1-piperazinyl)-2-hydroxypropyl)-n-phenylacetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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