Metabolite 4-Hydroxyvoriconazole

Name

4-Hydroxyvoriconazole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 365.3099
Monoisotopic: 365.109959332

Chemical Formula

C₁₆H₁₄F₃N₅O₂

InChI Key

BGPPSFHHAYWTMX-LRDDRELGSA-N

InChI

InChI=1S/C16H14F3N5O2/c17-10-1-2-11(13(18)3-10)16(26,6-24-9-21-8-23-24)12(5-25)15-14(19)4-20-7-22-15/h1-4,7-9,12,25-26H,5-6H2/t12-,16-/m0/s1

IUPAC Name

(2R,3R)-3-(2,4-difluorophenyl)-2-(5-fluoropyrimidin-4-yl)-4-(1H-1,2,4-triazol-1-yl)butane-1,3-diol

SMILES

OC[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-e2473fcd0d0a6de4e1ba
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-029y-0029000000-6f0e5b524fb9bc8d83eb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0101-6059000000-abe6071d9faff64b4ead
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0459-2039000000-1176b994753db3d769e9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9147000000-545ed644ac168363d212
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0aos-5943000000-52b3ff8da7ec188da38f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.93031	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.32587	predicted	DeepCCS 1.0 (2019)
[M+Na]+	183.55957	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties