PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-(2-phenylethylamino)propyl)piperazine (C31H39F2N3O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CNCCC4=CC=CC=C4)O

InChI

InChI=1S/C31H39F2N3O/c32-28-12-8-26(9-13-28)31(27-10-14-29(33)15-11-27)7-4-18-35-19-21-36(22-20-35)24-30(37)23-34-17-16-25-5-2-1-3-6-25/h1-3,5-6,8-15,30-31,34,37H,4,7,16-24H2

InChIKey

JBBFXPPYJQTTCO-UHFFFAOYSA-N

Compound name

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-phenylethylamino)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]+	508.31340	227.2
[M+Na]+	530.29534	226.2
[M-H]-	506.29884	230.0
[M+NH4]+	525.33994	228.1
[M+K]+	546.26928	217.3
[M+H-H2O]+	490.30338	211.3
[M+HCOO]-	552.30432	236.4
[M+CH3COO]-	566.31997	245.0
[M+Na-2H]-	528.28079	222.8
[M]+	507.30557	219.9
[M]-	507.30667	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.31340

227.2

[M+Na]+

530.29534

226.2

[M-H]-

506.29884

230.0

[M+NH4]+

525.33994

228.1

[M+K]+

546.26928

217.3

[M+H-H2O]+

490.30338

211.3

[M+HCOO]-

552.30432

236.4

[M+CH3COO]-

566.31997

245.0

[M+Na-2H]-

528.28079

222.8

[M]+

507.30557

219.9

[M]-

507.30667

219.9

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-(2-phenylethylamino)propyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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