CID 441201

5-dehydro-2-deoxy-d-gluconate

Structural Information

Molecular Formula

C₆H₁₀O₆

SMILES

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

InChI

InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/t3-,6+/m1/s1

InChIKey

UCYNJPYWOSFBAT-CVYQJGLWSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 27
Patents: 178.04774 Da
Monoisotopic Mass: -2.4
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	135.9
[M+Na]+	201.036958	140.8
[M-H]-	177.040464	130.6
[M+NH4]+	196.081563	152.5
[M+K]+	217.010898	140.7
[M+H-H2O]+	161.045000	131.4
[M+HCOO]-	223.045941	151.4
[M+CH3COO]-	237.061591	171.4
[M+Na-2H]-	199.022406	135.8
[M]+	178.04719142	134.2
[M]-	178.04828858	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe