CID 53477844

2,3-diketogulonic acid

Structural Information

Molecular Formula
C6H8O7
SMILES
C([C@@H](C(C(=O)C(=O)C(=O)O)O)O)O
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)/t2-,3?/m0/s1
InChIKey
GJQWCDSAOUMKSE-SCQFTWEKSA-N
Compound name
(5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

79
References

449
Patents

192.02701 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.03429 136.1
[M+Na]+ 215.01623 140.9
[M-H]- 191.01973 130.9
[M+NH4]+ 210.06083 151.9
[M+K]+ 230.99017 141.4
[M+H-H2O]+ 175.02427 131.6
[M+HCOO]- 237.02521 151.1
[M+CH3COO]- 251.04086 173.9
[M+Na-2H]- 213.00168 135.0
[M]+ 192.02646 134.6
[M]- 192.02756 134.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.