PubChemLite - Meta-fexofenadine (C32H39NO4)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=CC(=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)28-16-9-11-24(23-28)29(34)17-10-20-33-21-18-27(19-22-33)32(37,25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-9,11-16,23,27,29,34,37H,10,17-22H2,1-2H3,(H,35,36)

InChIKey

RYHUKJMCYGRCSM-UHFFFAOYSA-N

Compound name

2-[3-[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]+	502.29518	222.6
[M+Na]+	524.27712	220.5
[M-H]-	500.28062	227.2
[M+NH4]+	519.32172	223.8
[M+K]+	540.25106	214.7
[M+H-H2O]+	484.28516	211.3
[M+HCOO]-	546.28610	228.6
[M+CH3COO]-	560.30175	236.5
[M+Na-2H]-	522.26257	221.0
[M]+	501.28735	216.4
[M]-	501.28845	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.29518

222.6

[M+Na]+

524.27712

220.5

[M-H]-

500.28062

227.2

[M+NH4]+

519.32172

223.8

[M+K]+

540.25106

214.7

[M+H-H2O]+

484.28516

211.3

[M+HCOO]-

546.28610

228.6

[M+CH3COO]-

560.30175

236.5

[M+Na-2H]-

522.26257

221.0

[M]+

501.28735

216.4

[M]-

501.28845

216.4

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

Meta-fexofenadine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe