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

68
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

literature stripe

Patent stripe

patents stripe