PubChemLite - (4-fluoro-1-naphthyl)-[4-[4-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]piperazin-1-yl]-1-piperidyl]methanone (C34H36FN3O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)CN3CCN(CC3)C4CCN(CC4)C(=O)C5=CC=C(C6=CC=CC=C65)F

InChI

InChI=1S/C34H36FN3O4S/c1-42-27-8-12-29(13-9-27)43(40,41)28-10-6-25(7-11-28)24-36-20-22-37(23-21-36)26-16-18-38(19-17-26)34(39)32-14-15-33(35)31-5-3-2-4-30(31)32/h2-15,26H,16-24H2,1H3

InChIKey

RSPMAVMJFSNFOI-UHFFFAOYSA-N

Compound name

(4-fluoronaphthalen-1-yl)-[4-[4-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone

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]+	602.24828	244.9
[M+Na]+	624.23022	246.6
[M-H]-	600.23372	252.7
[M+NH4]+	619.27482	242.5
[M+K]+	640.20416	238.7
[M+H-H2O]+	584.23826	228.9
[M+HCOO]-	646.23920	245.6
[M+CH3COO]-	660.25485	246.6
[M+Na-2H]-	622.21567	241.1
[M]+	601.24045	239.6
[M]-	601.24155	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.24828

244.9

[M+Na]+

624.23022

246.6

[M-H]-

600.23372

252.7

[M+NH4]+

619.27482

242.5

[M+K]+

640.20416

238.7

[M+H-H2O]+

584.23826

228.9

[M+HCOO]-

646.23920

245.6

[M+CH3COO]-

660.25485

246.6

[M+Na-2H]-

622.21567

241.1

[M]+

601.24045

239.6

[M]-

601.24155

239.6

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

(4-fluoro-1-naphthyl)-[4-[4-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]piperazin-1-yl]-1-piperidyl]methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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