CID 12960559

Desoxy- ketohexose

Structural Information

Molecular Formula

C₆H₁₀O₆

SMILES

C1C(C(C(C(O1)C(=O)O)O)O)O

InChI

InChI=1S/C6H10O6/c7-2-1-12-5(6(10)11)4(9)3(2)8/h2-5,7-9H,1H2,(H,10,11)

InChIKey

KYIOVQZVBFQNEB-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 323
Patents: 178.04774 Da
Monoisotopic Mass: -1.8
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]+	179.055016	133.4
[M+Na]+	201.036958	139.8
[M-H]-	177.040464	132.5
[M+NH4]+	196.081563	149.5
[M+K]+	217.010898	139.7
[M+H-H2O]+	161.045000	128.9
[M+HCOO]-	223.045941	148.0
[M+CH3COO]-	237.061591	170.1
[M+Na-2H]-	199.022406	136.2
[M]+	178.04719142	129.8
[M]-	178.04828858	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe