Metabolite 4-Hydroxyvalproic acid

Name

4-Hydroxyvalproic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 160.2108
Monoisotopic: 160.109944378

Chemical Formula

C₈H₁₆O₃

InChI Key

OASKNPCLIHUTTL-UHFFFAOYSA-N

InChI

InChI=1S/C8H16O3/c1-3-4-7(8(10)11)5-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)

IUPAC Name

4-hydroxy-2-propylpentanoic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0007-9300000000-64b33d0b5e662e6115b3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014m-9500000000-6ce548c11c92f710fb56
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-d362147b288173331682
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9500000000-837f615599f03b26865e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ke-9200000000-e9b64b05a047e793922a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-cd4db98f836c171c0505
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0604-9000000000-a9d56ca8f4077f5544b9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	140.1832795	predicted	DarkChem Lite v0.1.0
[M-H]-	131.32867	predicted	DeepCCS 1.0 (2019)
[M+H]+	141.0459795	predicted	DarkChem Lite v0.1.0
[M+H]+	134.77974	predicted	DeepCCS 1.0 (2019)
[M+Na]+	139.5427795	predicted	DarkChem Lite v0.1.0
[M+Na]+	143.59406	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties