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
3
Annotation Hits

79
References

447
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 138.2
[M+Na]+ 215.01623 142.5
[M+NH4]+ 210.06083 140.5
[M+K]+ 230.99017 144.5
[M-H]- 191.01973 131.0
[M+Na-2H]- 213.00168 135.4
[M]+ 192.02646 135.7
[M]- 192.02756 135.7
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.