CID 56832479

Ascopyrone t1

Structural Information

Molecular Formula

C₆H₁₂O₆

SMILES

C1[C@H](OCC(C1(O)O)(O)O)CO

InChI

InChI=1S/C6H12O6/c7-2-4-1-5(8,9)6(10,11)3-12-4/h4,7-11H,1-3H2/t4-/m0/s1

InChIKey

KEEGPFLPIXXXHG-BYPYZUCNSA-N

Compound name

(6S)-6-(hydroxymethyl)oxane-3,3,4,4-tetrol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 180.06339 Da
Monoisotopic Mass: -3.2
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]+	181.07067	134.8
[M+Na]+	203.05261	141.7
[M-H]-	179.05611	132.7
[M+NH4]+	198.09721	154.0
[M+K]+	219.02655	141.3
[M+H-H2O]+	163.06065	132.4
[M+HCOO]-	225.06159	148.6
[M+CH3COO]-	239.07724	165.8
[M+Na-2H]-	201.03806	141.8
[M]+	180.06284	131.3
[M]-	180.06394	131.3

Literature stripe

literature stripe

Patent stripe

patents stripe