PubChemLite - Ahr-16303b (C31H35F2NO3)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)C1=CC=C(C=C1)OCCCN2CCC(CC2)C(C3=CC=C(C=C3)F)(C4=CC=C(C=C4)F)O

InChI

InChI=1S/C31H35F2NO3/c1-22(2)30(35)23-4-14-29(15-5-23)37-21-3-18-34-19-16-26(17-20-34)31(36,24-6-10-27(32)11-7-24)25-8-12-28(33)13-9-25/h4-15,22,26,36H,3,16-21H2,1-2H3

InChIKey

LHFTWCKXENCOHI-UHFFFAOYSA-N

Compound name

1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one

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]+	508.26578	226.8
[M+Na]+	530.24772	228.0
[M-H]-	506.25122	231.9
[M+NH4]+	525.29232	229.6
[M+K]+	546.22166	221.1
[M+H-H2O]+	490.25576	212.5
[M+HCOO]-	552.25670	235.2
[M+CH3COO]-	566.27235	242.8
[M+Na-2H]-	528.23317	221.8
[M]+	507.25795	221.6
[M]-	507.25905	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.26578

226.8

[M+Na]+

530.24772

228.0

[M-H]-

506.25122

231.9

[M+NH4]+

525.29232

229.6

[M+K]+

546.22166

221.1

[M+H-H2O]+

490.25576

212.5

[M+HCOO]-

552.25670

235.2

[M+CH3COO]-

566.27235

242.8

[M+Na-2H]-

528.23317

221.8

[M]+

507.25795

221.6

[M]-

507.25905

221.6

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

Ahr-16303b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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