Metabolite 3-Oxovalproic acid

Name

3-Oxovalproic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

HIZ0PV4PQ1

CAS number

Not Available

Weight

Average: 158.195
Monoisotopic: 158.094294314

Chemical Formula

C₈H₁₄O₃

InChI Key

PPYHXKUZTSZTQU-UHFFFAOYSA-N

InChI

InChI=1S/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)

IUPAC Name

3-oxo-2-propylpentanoic acid

SMILES

CCCC(C(O)=O)C(=O)CC

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a6r-9300000000-a872e855ea302f48a027
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9100000000-d93efb79cf7429d3923e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kai-9700000000-e5d3ac220ed03cb3a343
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-9000000000-1c9281aa3dde51e72e6b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9100000000-77935c96a63d71bac568
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-bcdf619c9ced633b9a04
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-82e39a3e4ef272c9609d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	139.7431534	predicted	DarkChem Lite v0.1.0
[M-H]-	131.84332	predicted	DeepCCS 1.0 (2019)
[M+H]+	140.1958534	predicted	DarkChem Lite v0.1.0
[M+H]+	135.67247	predicted	DeepCCS 1.0 (2019)
[M+Na]+	140.0814534	predicted	DarkChem Lite v0.1.0
[M+Na]+	144.84514	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties