CID 89106375

Fexofenadine n-oxide

Structural Information

Molecular Formula
C32H39NO5
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

compound 2d structure
1
Annotation Hits

1
References

1
Patents

517.28284 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.29012 225.5
[M+Na]+ 540.27206 237.2
[M+NH4]+ 535.31666 231.6
[M+K]+ 556.24600 231.5
[M-H]- 516.27556 230.8
[M+Na-2H]- 538.25751 234.3
[M]+ 517.28229 228.8
[M]- 517.28339 228.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.