Metabolite 2-n-Propyl-4-oxopentanoic acid

Name

2-n-Propyl-4-oxopentanoic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 158.195
Monoisotopic: 158.094294314

Chemical Formula

C₈H₁₄O₃

InChI Key

HJRMYVTYHORJKC-UHFFFAOYSA-N

InChI

InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)

IUPAC Name

4-oxo-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	splash10-0006-9200000000-1bf9135c5fdb356b89f6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-9300000000-1fc51d6ca501bc015a31
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-6aca822014e710209229
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014m-9300000000-b7a6835e7ad72ad13f67
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01bd-9000000000-4c3a70aa25fd5b50083d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9000000000-7e1a72fe4848422bc17b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0007-9000000000-62045e2ed6bfc8185c59

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	138.3952534	predicted	DarkChem Lite v0.1.0
[M-H]-	138.3637534	predicted	DarkChem Lite v0.1.0
[M-H]-	130.59201	predicted	DeepCCS 1.0 (2019)
[M+H]+	140.8801534	predicted	DarkChem Lite v0.1.0
[M+H]+	140.4375534	predicted	DarkChem Lite v0.1.0
[M+H]+	133.97212	predicted	DeepCCS 1.0 (2019)
[M+Na]+	138.9952534	predicted	DarkChem Lite v0.1.0
[M+Na]+	138.7756534	predicted	DarkChem Lite v0.1.0
[M+Na]+	142.7571	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties