Fexofenadine (C32H39NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)

InChIKey

RWTNPBWLLIMQHL-UHFFFAOYSA-N

Compound name

2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid

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]+	502.295176	222.6
[M+Na]+	524.277118	220.5
[M-H]-	500.280624	227.2
[M+NH4]+	519.321723	223.8
[M+K]+	540.251058	214.7
[M+H-H2O]+	484.285160	211.3
[M+HCOO]-	546.286101	228.6
[M+CH3COO]-	560.301751	236.5
[M+Na-2H]-	522.262566	221.0
[M]+	501.28735142	216.4
[M]-	501.28844858	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.295176

222.6

[M+Na]+

524.277118

220.5

[M-H]-

500.280624

227.2

[M+NH4]+

519.321723

223.8

[M+K]+

540.251058

214.7

[M+H-H2O]+

484.285160

211.3

[M+HCOO]-

546.286101

228.6

[M+CH3COO]-

560.301751

236.5

[M+Na-2H]-

522.262566

221.0

[M]+

501.28735142

216.4

[M]-

501.28844858

216.4

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

Fexofenadine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe