PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-((methylsulfonyl)phenylamino)propyl)piperazine (C30H37F2N3O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=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/C30H37F2N3O3S/c1-39(37,38)35(28-6-3-2-4-7-28)23-29(36)22-34-20-18-33(19-21-34)17-5-8-30(24-9-13-26(31)14-10-24)25-11-15-27(32)16-12-25/h2-4,6-7,9-16,29-30,36H,5,8,17-23H2,1H3

InChIKey

MRWLJDOGZIOXCK-UHFFFAOYSA-N

Compound name

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

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]+	558.25968	231.1
[M+Na]+	580.24162	231.3
[M-H]-	556.24512	235.7
[M+NH4]+	575.28622	231.2
[M+K]+	596.21556	224.5
[M+H-H2O]+	540.24966	216.7
[M+HCOO]-	602.25060	235.8
[M+CH3COO]-	616.26625	252.0
[M+Na-2H]-	578.22707	227.1
[M]+	557.25185	228.1
[M]-	557.25295	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.25968

231.1

[M+Na]+

580.24162

231.3

[M-H]-

556.24512

235.7

[M+NH4]+

575.28622

231.2

[M+K]+

596.21556

224.5

[M+H-H2O]+

540.24966

216.7

[M+HCOO]-

602.25060

235.8

[M+CH3COO]-

616.26625

252.0

[M+Na-2H]-

578.22707

227.1

[M]+

557.25185

228.1

[M]-

557.25295

228.1

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-((methylsulfonyl)phenylamino)propyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe