CID 102287

2,5-didehydro-d-gluconic acid

Structural Information

Molecular Formula
C6H8O7
SMILES
C(C(=O)[C@H]([C@@H](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/h3-4,7,9-10H,1H2,(H,12,13)/t3-,4+/m1/s1
InChIKey
RXMWXENJQAINCC-DMTCNVIQSA-N
Compound name
(3S,4S)-3,4,6-trihydroxy-2,5-dioxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

17
References

2722
Patents

192.02701 Da
Monoisotopic Mass

-2.5
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

patents stripe