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: 422
Patents: 176.03209 Da
Monoisotopic Mass: -1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	177.039366	132.2
[M+Na]+	199.021308	138.4
[M-H]-	175.024814	128.5
[M+NH4]+	194.065913	149.7
[M+K]+	214.995248	138.5
[M+H-H2O]+	159.029350	128.4
[M+HCOO]-	221.030291	148.9
[M+CH3COO]-	235.045941	172.1
[M+Na-2H]-	197.006756	135.1
[M]+	176.03154142	131.9
[M]-	176.03263858	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe