CID 413694

2,3-dihydroxy-4-methoxy-4-oxobutanoic acid

Structural Information

Molecular Formula
C5H8O6
SMILES
COC(=O)C(C(C(=O)O)O)O
InChI
InChI=1S/C5H8O6/c1-11-5(10)3(7)2(6)4(8)9/h2-3,6-7H,1H3,(H,8,9)
InChIKey
GBJFSZCDZHSAOP-UHFFFAOYSA-N
Compound name
2,3-dihydroxy-4-methoxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1033
Patents

164.03209 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.03937 130.6
[M+Na]+ 187.02131 136.4
[M-H]- 163.02481 126.9
[M+NH4]+ 182.06591 148.6
[M+K]+ 202.99525 137.4
[M+H-H2O]+ 147.02935 126.2
[M+HCOO]- 209.03029 148.0
[M+CH3COO]- 223.04594 170.0
[M+Na-2H]- 185.00676 131.6
[M]+ 164.03154 130.3
[M]- 164.03264 130.3
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