PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-(phenyl(phenylmethyl)amino)propyl)piperazine (C36H41F2N3O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CN(CC4=CC=CC=C4)C5=CC=CC=C5)O

InChI

InChI=1S/C36H41F2N3O/c37-32-17-13-30(14-18-32)36(31-15-19-33(38)20-16-31)12-7-21-39-22-24-40(25-23-39)27-35(42)28-41(34-10-5-2-6-11-34)26-29-8-3-1-4-9-29/h1-6,8-11,13-20,35-36,42H,7,12,21-28H2

InChIKey

QFSSEKVIZBZQMA-UHFFFAOYSA-N

Compound name

1-(N-benzylanilino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol

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]+	570.32908	242.0
[M+Na]+	592.31102	239.8
[M-H]-	568.31452	248.2
[M+NH4]+	587.35562	239.9
[M+K]+	608.28496	230.8
[M+H-H2O]+	552.31906	224.0
[M+HCOO]-	614.32000	250.7
[M+CH3COO]-	628.33565	243.2
[M+Na-2H]-	590.29647	236.7
[M]+	569.32125	234.5
[M]-	569.32235	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.32908

242.0

[M+Na]+

592.31102

239.8

[M-H]-

568.31452

248.2

[M+NH4]+

587.35562

239.9

[M+K]+

608.28496

230.8

[M+H-H2O]+

552.31906

224.0

[M+HCOO]-

614.32000

250.7

[M+CH3COO]-

628.33565

243.2

[M+Na-2H]-

590.29647

236.7

[M]+

569.32125

234.5

[M]-

569.32235

234.5

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

1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-(phenyl(phenylmethyl)amino)propyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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