Metabolite 12-Hydroxynevirapine

Name

12-Hydroxynevirapine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Y6L0287CM4

CAS number

Not Available

Weight

Average: 282.2973
Monoisotopic: 282.111675712

Chemical Formula

C₁₅H₁₄N₄O₂

InChI Key

SEBABOMFNCVZGF-UHFFFAOYSA-N

InChI

InChI=1S/C15H14N4O2/c20-8-9-5-7-17-14-12(9)18-15(21)11-2-1-6-16-13(11)19(14)10-3-4-10/h1-2,5-7,10,20H,3-4,8H2,(H,18,21)

IUPAC Name

2-cyclopropyl-7-(hydroxymethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-ol

SMILES

OCC1=C2N=C(O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0il3-0690000000-89fefc747b118bc98b55
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-6c39f0d212d73c7d7ee0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-97ef875ce4fac4e81300
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-2063123693619e509314
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-2bec5b20b4471e87d61a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0290000000-8d4dd9f64650b04c70a6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0190000000-7fdccf5807ec5919a165

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	170.9351913	predicted	DarkChem Lite v0.1.0
[M-H]-	170.8914913	predicted	DarkChem Lite v0.1.0
[M-H]-	170.73808	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.0405913	predicted	DarkChem Lite v0.1.0
[M+H]+	170.9346913	predicted	DarkChem Lite v0.1.0
[M+H]+	173.09608	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.7170913	predicted	DarkChem Lite v0.1.0
[M+Na]+	179.60036	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties