Metabolite 2-Propylsuccinic acid

Name

2-Propylsuccinic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 160.1678
Monoisotopic: 160.073558872

Chemical Formula

C₇H₁₂O₄

InChI Key

QLTZBYGZXPKHLF-UHFFFAOYSA-N

InChI

InChI=1S/C7H12O4/c1-2-3-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)

IUPAC Name

2-propylbutanedioic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00mo-9500000000-6b6e968abf311c476a19
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-9400000000-3546ec2a4471c96fee10
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-3900000000-440052fa3c48c8e86ae5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-9000000000-0e2c4ddb51c27e1af5a5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9400000000-9639082e0d915c8c28e7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aou-9000000000-96750f4aa515ad01a42a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9000000000-360f643835b341085deb

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	137.1263728	predicted	DarkChem Lite v0.1.0
[M-H]-	129.8334	predicted	DeepCCS 1.0 (2019)
[M+H]+	133.13676	predicted	DeepCCS 1.0 (2019)
[M+Na]+	141.92476	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties