CID 5459832

3-dehydro-2-deoxy-d-gluconate

Structural Information

Molecular Formula

C₆H₁₀O₆

SMILES

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

InChI

InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/t4-,6+/m1/s1

InChIKey

CNLFCQPCBQQMHK-XINAWCOVSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 178.04774 Da
Monoisotopic Mass: -2.3
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]+	179.05502	135.9
[M+Na]+	201.03696	140.8
[M-H]-	177.04046	130.6
[M+NH4]+	196.08156	152.5
[M+K]+	217.01090	140.7
[M+H-H2O]+	161.04500	131.4
[M+HCOO]-	223.04594	151.4
[M+CH3COO]-	237.06159	171.4
[M+Na-2H]-	199.02241	135.8
[M]+	178.04719	134.2
[M]-	178.04829	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe