PubChemLite - Terfenadine (C32H41NO2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H41NO2/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/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3

InChIKey

GUGOEEXESWIERI-UHFFFAOYSA-N

Compound name

1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-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]+	472.32100	220.0
[M+Na]+	494.30294	219.1
[M-H]-	470.30644	225.9
[M+NH4]+	489.34754	223.7
[M+K]+	510.27688	212.1
[M+H-H2O]+	454.31098	208.4
[M+HCOO]-	516.31192	228.0
[M+CH3COO]-	530.32757	233.5
[M+Na-2H]-	492.28839	219.1
[M]+	471.31317	214.0
[M]-	471.31427	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.32100

220.0

[M+Na]+

494.30294

219.1

[M-H]-

470.30644

225.9

[M+NH4]+

489.34754

223.7

[M+K]+

510.27688

212.1

[M+H-H2O]+

454.31098

208.4

[M+HCOO]-

516.31192

228.0

[M+CH3COO]-

530.32757

233.5

[M+Na-2H]-

492.28839

219.1

[M]+

471.31317

214.0

[M]-

471.31427

214.0

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

Terfenadine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe