Metabolite 4-ene-Valproic acid

Name

4-ene-Valproic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2GYI36I25W

CAS number

Not Available

Weight

Average: 142.1956
Monoisotopic: 142.099379692

Chemical Formula

C₈H₁₄O₂

InChI Key

UMYDNZXEHYSVFY-UHFFFAOYSA-N

InChI

InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)

IUPAC Name

2-propylpent-4-enoic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-002g-9200000000-e85cd45e6d2726047712
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05mk-9000000000-a5525c1db7c8c4c7fef8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1900000000-9aadde132cbdea5217ac
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-4149a180811d98742990
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-b76f56bbe7c1f29bc8f5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-8229b763a7253d5b8cfb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-15df667a3d6f75b98a7d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	134.5723901	predicted	DarkChem Lite v0.1.0
[M-H]-	128.7004	predicted	DeepCCS 1.0 (2019)
[M+H]+	131.5806	predicted	DeepCCS 1.0 (2019)
[M+Na]+	140.26886	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties