Metabolite Hydroxyanastrozole

Name

Hydroxyanastrozole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 309.373
Monoisotopic: 309.158960252

Chemical Formula

C₁₇H₁₉N₅O

InChI Key

OQTXFTNVWHOUNW-UHFFFAOYSA-N

InChI

InChI=1S/C17H19N5O/c1-16(2,8-18)14-4-13(7-22-12-20-11-21-22)5-15(6-14)17(3,9-19)10-23/h4-6,11-12,23H,7,10H2,1-3H3

IUPAC Name

2-[3-(1-cyano-1-methylethyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]phenyl]-3-hydroxy-2-methylpropanenitrile

SMILES

CC(C)(C#N)C1=CC(CN2C=NC=N2)=CC(=C1)C(C)(CO)C#N

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dl-0092000000-87aa11c74bf4aefe5184
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0094000000-d765cde8b40cabc20c49
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uxr-0090000000-d8f34bcdb068b090608d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-1029-2092000000-935ee498393800101c35
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02t9-0090000000-af3d58bab93c06d11100
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0229-0090000000-5ad58ec699f841ad850d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	169.07187	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.42984	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.18022	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties