CID 114839

3-deoxyglucosone

Structural Information

Molecular Formula

C₆H₁₀O₅

SMILES

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

InChI

InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2/t5-,6+/m0/s1

InChIKey

ZGCHLOWZNKRZSN-NTSWFWBYSA-N

Compound name

(4S,5R)-4,5,6-trihydroxy-2-oxohexanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 198
References: 1092
Patents: 162.05283 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]+	163.060106	132.9
[M+Na]+	185.042048	138.5
[M-H]-	161.045554	129.0
[M+NH4]+	180.086653	151.1
[M+K]+	201.015988	138.2
[M+H-H2O]+	145.050090	128.5
[M+HCOO]-	207.051031	150.7
[M+CH3COO]-	221.066681	170.4
[M+Na-2H]-	183.027496	134.6
[M]+	162.05228142	132.3
[M]-	162.05337858	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe