PubChemLite - Fexofenadine n-oxide (C32H39NO5)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)C(CCC[N+]2(CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)[O-])O)C(=O)O

InChI

InChI=1S/C32H39NO5/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33(38)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

NZZCEGUGWNGQJN-UHFFFAOYSA-N

Compound name

2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-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]+	518.29012	224.9
[M+Na]+	540.27206	222.2
[M-H]-	516.27556	228.4
[M+NH4]+	535.31666	226.5
[M+K]+	556.24600	211.7
[M+H-H2O]+	500.28010	218.5
[M+HCOO]-	562.28104	229.9
[M+CH3COO]-	576.29669	227.3
[M+Na-2H]-	538.25751	227.1
[M]+	517.28229	216.2
[M]-	517.28339	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.29012

224.9

[M+Na]+

540.27206

222.2

[M-H]-

516.27556

228.4

[M+NH4]+

535.31666

226.5

[M+K]+

556.24600

211.7

[M+H-H2O]+

500.28010

218.5

[M+HCOO]-

562.28104

229.9

[M+CH3COO]-

576.29669

227.3

[M+Na-2H]-

538.25751

227.1

[M]+

517.28229

216.2

[M]-

517.28339

216.2

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

Fexofenadine n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe