CID 5460352

5-ketogluconic acid

Structural Information

Molecular Formula

C₆H₁₀O₇

SMILES

C(C(=O)[C@H]([C@@H]([C@H](C(=O)O)O)O)O)O

InChI

InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4+,5-/m1/s1

InChIKey

IZSRJDGCGRAUAR-MROZADKFSA-N

Compound name

(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 27
References: 2894
Patents: 194.04265 Da
Monoisotopic Mass: -3.0
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]+	195.049926	138.6
[M+Na]+	217.031868	142.6
[M-H]-	193.035374	131.8
[M+NH4]+	212.076473	153.6
[M+K]+	233.005808	142.9
[M+H-H2O]+	177.039910	134.0
[M+HCOO]-	239.040851	151.7
[M+CH3COO]-	253.056501	172.6
[M+Na-2H]-	215.017316	136.7
[M]+	194.04210142	135.8
[M]-	194.04319858	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe