CID 440249

4-hydroxy-4-methyl-2-oxoglutarate

Structural Information

Molecular Formula
C6H8O6
SMILES
CC(CC(=O)C(=O)O)(C(=O)O)O
InChI
InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)
InChIKey
YRWAMSXHYBBHFL-UHFFFAOYSA-N
Compound name
2-hydroxy-2-methyl-4-oxopentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

347
Patents

176.03209 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.03937 132.2
[M+Na]+ 199.02131 138.4
[M-H]- 175.02481 128.5
[M+NH4]+ 194.06591 149.7
[M+K]+ 214.99525 138.5
[M+H-H2O]+ 159.02935 128.4
[M+HCOO]- 221.03029 148.9
[M+CH3COO]- 235.04594 172.1
[M+Na-2H]- 197.00676 135.1
[M]+ 176.03154 131.9
[M]- 176.03264 131.9
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