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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.