CID 440390

Refchem:934857

Structural Information

Molecular Formula
C6H8O7
SMILES
C([C@@H]([C@H](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-STHAYSLISA-N
Compound name
(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

398
Patents

192.02701 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.034286 136.1
[M+Na]+ 215.016228 140.9
[M-H]- 191.019734 130.9
[M+NH4]+ 210.060833 151.9
[M+K]+ 230.990168 141.4
[M+H-H2O]+ 175.024270 131.6
[M+HCOO]- 237.025211 151.1
[M+CH3COO]- 251.040861 173.9
[M+Na-2H]- 213.001676 135.0
[M]+ 192.02646142 134.6
[M]- 192.02755858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.