Metabolite Voriconazole N-Oxide

Name

Voriconazole N-Oxide

Description

Not Available

Structure

Similar Structures

Synonyms

Voriconazole N-Oxide

External IDs

UK-121,265 / UK-121265

UNII

684933R4SK

CAS number

618109-05-0

Weight

Average: 365.3099
Monoisotopic: 365.109959332

Chemical Formula

C₁₆H₁₄F₃N₅O₂

InChI Key

KPLFPLUCFPRUHU-MGPLVRAMSA-N

InChI

InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1

IUPAC Name

4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidin-1-ium-1-olate

SMILES

C[C@@H](C1=C(F)C=[N+]([O-])C=N1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-007o-9780000000-a8e9c2da838f2bf6edf9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.3114413	predicted	DarkChem Lite v0.1.0
[M-H]-	171.95616	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.3553413	predicted	DarkChem Lite v0.1.0
[M+H]+	174.35173	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.9689413	predicted	DarkChem Lite v0.1.0
[M+Na]+	180.26424	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties