CID 90657650

2,4-diketo-inositol

Structural Information

Molecular Formula

C₆H₈O₆

SMILES

[C@H]1(C([C@@H](C(=O)C(C1=O)O)O)O)O

InChI

InChI=1S/C6H8O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3,6-9,12H/t1?,2-,3+,6?

InChIKey

XQCGHIBXRBNZFL-GCJFSFLGSA-N

Compound name

(4S,6R)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 8
Patents: 176.03209 Da
Monoisotopic Mass: -2.7
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]+	177.03937	132.4
[M+Na]+	199.02131	141.0
[M+NH4]+	194.06591	137.4
[M+K]+	214.99525	139.6
[M-H]-	175.02481	129.8
[M+Na-2H]-	197.00676	132.6
[M]+	176.03154	132.2
[M]-	176.03264	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe