CID 440303

3-deoxy-d-glycero-hexo-2,5-diulosonic acid

Structural Information

Molecular Formula

C₆H₈O₆

SMILES

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

InChI

InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/t3-/m0/s1

InChIKey

IBGYNIRCYXIAON-VKHMYHEASA-N

Compound name

(4S)-4,6-dihydroxy-2,5-dioxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 25
Patents: 176.03209 Da
Monoisotopic Mass: -1.9
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	133.4
[M+Na]+	199.02131	139.0
[M-H]-	175.02481	129.6
[M+NH4]+	194.06591	150.8
[M+K]+	214.99525	139.2
[M+H-H2O]+	159.02935	128.9
[M+HCOO]-	221.03029	150.7
[M+CH3COO]-	235.04594	172.8
[M+Na-2H]-	197.00676	134.0
[M]+	176.03154	133.0
[M]-	176.03264	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe