Metabolite 2-Propylglutaric acid

Name

2-Propylglutaric acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 174.1944
Monoisotopic: 174.089208936

Chemical Formula

C₈H₁₄O₄

InChI Key

IFNXFIJXYVEYLF-UHFFFAOYSA-N

InChI

InChI=1S/C8H14O4/c1-2-3-6(8(11)12)4-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)

IUPAC Name

2-propylpentanedioic acid

SMILES

CCCC(CCC(O)=O)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004l-9700000000-107480ae32cb5322d6af
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-005i-3900000000-153ad9d552fa6627fe46
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-5fce61457585a6a8b6fd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0159-9100000000-ce3eb4e284d91025e287
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-7900000000-928622ed541e04128dc6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-daff06c995a8f2da9f40
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-9000000000-c9b8aa87a3e802bfbc21

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	143.4726407	predicted	DarkChem Lite v0.1.0
[M-H]-	134.03328	predicted	DeepCCS 1.0 (2019)
[M+H]+	137.88985	predicted	DeepCCS 1.0 (2019)
[M+Na]+	146.96979	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties