Metabolite 2-Hydroxyfelbamate

Name

2-Hydroxyfelbamate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

735K2T4YFB

CAS number

Not Available

Weight

Average: 254.2393
Monoisotopic: 254.090271568

Chemical Formula

C₁₁H₁₄N₂O₅

InChI Key

VTXNIAJKDLEHGX-UHFFFAOYSA-N

InChI

InChI=1S/C11H14N2O5/c12-9(14)17-6-11(16,7-18-10(13)15)8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H2,12,14)(H2,13,15)

IUPAC Name

3-(carbamoyloxy)-2-hydroxy-2-phenylpropyl carbamate

SMILES

NC(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-4900000000-e64790487bb9bf29bc89
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056u-0940000000-8d43e315f19379b71f57
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-9600000000-9efcfdfd7242f096448f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00xu-0900000000-247dcca4a8285129872c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dl-9000000000-ef526815bdaecded9164
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-5910000000-884106ea2caead7fc488
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-34eb8874c3aa62b8204a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	160.4650701	predicted	DarkChem Lite v0.1.0
[M-H]-	160.5934701	predicted	DarkChem Lite v0.1.0
[M-H]-	150.38297	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.2134701	predicted	DarkChem Lite v0.1.0
[M+H]+	161.4130701	predicted	DarkChem Lite v0.1.0
[M+H]+	152.77853	predicted	DeepCCS 1.0 (2019)
[M+Na]+	160.7476701	predicted	DarkChem Lite v0.1.0
[M+Na]+	160.7570701	predicted	DarkChem Lite v0.1.0
[M+Na]+	158.779	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties