CID 445328

(2r,3r,4s,5r,6r)-2-(hydroxymethyl)-6-(3-nitrophenoxy)oxane-3,4,5-triol

Structural Information

Molecular Formula
C12H15NO8
SMILES
C1=CC(=CC(=C1)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1
InChIKey
VCCMGHVCRFMITI-IIRVCBMXSA-N
Compound name
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(3-nitrophenoxy)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

71
Patents

301.07977 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08705 161.4
[M+Na]+ 324.06899 166.0
[M-H]- 300.07249 163.7
[M+NH4]+ 319.11359 171.4
[M+K]+ 340.04293 160.8
[M+H-H2O]+ 284.07703 159.0
[M+HCOO]- 346.07797 177.2
[M+CH3COO]- 360.09362 187.9
[M+Na-2H]- 322.05444 165.7
[M]+ 301.07922 158.3
[M]- 301.08032 158.3
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.