Metabolite 4-carboxynevirapine

Name

4-carboxynevirapine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

CRF4K4ERBQ

CAS number

Not Available

Weight

Average: 296.2808
Monoisotopic: 296.09094027

Chemical Formula

C₁₅H₁₂N₄O₃

InChI Key

WDXCMIDQWGYHIN-UHFFFAOYSA-N

InChI

InChI=1S/C15H12N4O3/c20-14-10-2-1-6-16-12(10)19(8-3-4-8)13-11(18-14)9(15(21)22)5-7-17-13/h1-2,5-8H,3-4H2,(H,18,20)(H,21,22)

IUPAC Name

2-cyclopropyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid

SMILES

OC(=O)C1=CC=NC2=C1NC(=O)C1=CC=CN=C1N2C1CC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0kuu-0490000000-868c3fa487d18d561bcf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-4e1f0e5b15ba521a3e73
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-de1450c0234b9483122f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-0f92653a0ccb8c6e0543
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0w2a-0090000000-fed2b16f67953477831d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08fr-0390000000-9e07d03301c4b18bfcd2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0mbj-0690000000-827921022a86f945d026

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	173.1861112	predicted	DarkChem Lite v0.1.0
[M-H]-	158.42195	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.0792112	predicted	DarkChem Lite v0.1.0
[M+H]+	160.77995	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.5940112	predicted	DarkChem Lite v0.1.0
[M+Na]+	167.28394	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties