Metabolite 2-hydroxy-topiroxostat

Name

2-hydroxy-topiroxostat

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 264.248
Monoisotopic: 264.075958902

Chemical Formula

C₁₃H₈N₆O

InChI Key

JRTIHOCGPPPGJY-UHFFFAOYSA-N

InChI

InChI=1S/C13H8N6O/c14-7-10-5-8(1-3-15-10)12-17-13(19-18-12)9-2-4-16-11(20)6-9/h1-6H,(H,16,20)(H,17,18,19)

IUPAC Name

4-[5-(2-hydroxypyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile

SMILES

OC1=CC(=CC=N1)C1=NC(=NN1)C1=CC(=NC=C1)C#N

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-93463f2facd388a24490
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-733695397e13155a70e8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-c7bbc88d58797d5ea811
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0690000000-691d5dac8607b02a852c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-25315736a13da1ee6041
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0096-0930000000-7645319ea1fba84c761e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	157.06975	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.42775	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.52089	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties