CID 88770

Methyl 2-keto-d-gluconate

Structural Information

Molecular Formula
C7H12O7
SMILES
COC(=O)C(=O)[C@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-5,8-11H,2H2,1H3/t3-,4-,5+/m1/s1
InChIKey
KPHIBLNUVRGOGU-WDCZJNDASA-N
Compound name
methyl (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

182
Patents

208.0583 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.06558 143.3
[M+Na]+ 231.04752 147.5
[M+NH4]+ 226.09212 145.8
[M+K]+ 247.02146 149.3
[M-H]- 207.05102 136.4
[M+Na-2H]- 229.03297 140.4
[M]+ 208.05775 141.0
[M]- 208.05885 141.0
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

patents stripe