Terfenadone (C32H39NO2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

InChI

InChI=1S/C32H39NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,35H,10,15,20-24H2,1-3H3

InChIKey

YCADFOXVGUGHRV-UHFFFAOYSA-N

Compound name

1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-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]+	470.305346	219.8
[M+Na]+	492.287288	219.6
[M-H]-	468.290794	227.0
[M+NH4]+	487.331893	224.1
[M+K]+	508.261228	212.8
[M+H-H2O]+	452.295330	207.7
[M+HCOO]-	514.296271	229.4
[M+CH3COO]-	528.311921	235.1
[M+Na-2H]-	490.272736	219.1
[M]+	469.29752142	214.8
[M]-	469.29861858	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.305346

219.8

[M+Na]+

492.287288

219.6

[M-H]-

468.290794

227.0

[M+NH4]+

487.331893

224.1

[M+K]+

508.261228

212.8

[M+H-H2O]+

452.295330

207.7

[M+HCOO]-

514.296271

229.4

[M+CH3COO]-

528.311921

235.1

[M+Na-2H]-

490.272736

219.1

[M]+

469.29752142

214.8

[M]-

469.29861858

214.8

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

Terfenadone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe