CID 87534988

6-oxo-glc

Structural Information

Molecular Formula

C₆H₁₀O₆

SMILES

C(=O)[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O

InChI

InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-6,8-11H/t2-,3-,4+,5-,6?/m1/s1

InChIKey

LABWFKZNXLWHGQ-GASJEMHNSA-N

Compound name

(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
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	133.0
[M+Na]+	201.036958	140.5
[M-H]-	177.040464	132.4
[M+NH4]+	196.081563	149.5
[M+K]+	217.010898	139.9
[M+H-H2O]+	161.045000	128.6
[M+HCOO]-	223.045941	148.6
[M+CH3COO]-	237.061591	170.5
[M+Na-2H]-	199.022406	136.3
[M]+	178.04719142	130.4
[M]-	178.04828858	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe