Metabolite 2,3-dikeogulonic acid

Name

2,3-dikeogulonic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 192.123
Monoisotopic: 192.027002598

Chemical Formula

C₆H₈O₇

InChI Key

GJQWCDSAOUMKSE-UHFFFAOYSA-N

InChI

InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)

IUPAC Name

4,5,6-trihydroxy-2,3-dioxohexanoic acid

SMILES

OCC(O)C(O)C(=O)C(=O)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-07kf-9800000000-07b1757e1cd605bb1247
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001r-9300000000-923b7e50d9f54b653039
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0abi-9200000000-644b4762c40ab1d52e4c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08fu-9100000000-0959e95715f0d9294eb9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-725fe83be97606dfc509
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08fu-9000000000-d2caa70cbdc3dd316dfd

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	135.06874	predicted	DeepCCS 1.0 (2019)
[M+H]+	138.89607	predicted	DeepCCS 1.0 (2019)
[M+Na]+	148.08557	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties