CID 118798966

1955474-56-2

Structural Information

Molecular Formula
C13H16O8
SMILES
C1OC2=C(O1)C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C13H16O8/c14-4-8-9(15)10(16)11(17)13(21-8)20-7-3-1-2-6-12(7)19-5-18-6/h1-3,8-11,13-17H,4-5H2/t8-,9-,10+,11-,13-/m1/s1
InChIKey
UAWKWAYVZIKLGL-BZNQNGANSA-N
Compound name
(2S,3R,4S,5S,6R)-2-(1,3-benzodioxol-4-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.0845 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.09178 162.3
[M+Na]+ 323.07372 168.6
[M-H]- 299.07722 166.9
[M+NH4]+ 318.11832 173.5
[M+K]+ 339.04766 169.5
[M+H-H2O]+ 283.08176 157.1
[M+HCOO]- 345.08270 174.3
[M+CH3COO]- 359.09835 193.7
[M+Na-2H]- 321.05917 165.5
[M]+ 300.08395 163.5
[M]- 300.08505 163.5
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.