CID 23624105

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

518
Patents

301.07977 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.087046 161.4
[M+Na]+ 324.068988 166.0
[M-H]- 300.072494 163.7
[M+NH4]+ 319.113593 171.4
[M+K]+ 340.042928 160.8
[M+H-H2O]+ 284.077030 159.0
[M+HCOO]- 346.077971 177.2
[M+CH3COO]- 360.093621 187.9
[M+Na-2H]- 322.054436 165.7
[M]+ 301.07922142 158.3
[M]- 301.08031858 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

patents stripe