CID 553

4-hydroxy-2-oxoheptanedioate

Structural Information

Molecular Formula
C7H10O6
SMILES
C(CC(=O)O)C(CC(=O)C(=O)O)O
InChI
InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)
InChIKey
HNOAJOYERZTSNK-UHFFFAOYSA-N
Compound name
4-hydroxy-2-oxoheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

245
Patents

190.04774 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.055016 138.1
[M+Na]+ 213.036958 143.3
[M-H]- 189.040464 134.0
[M+NH4]+ 208.081563 154.9
[M+K]+ 229.010898 143.2
[M+H-H2O]+ 173.045000 133.4
[M+HCOO]- 235.045941 155.0
[M+CH3COO]- 249.061591 175.8
[M+Na-2H]- 211.022406 138.2
[M]+ 190.04719142 138.0
[M]- 190.04828858 138.0
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