CID 22788341

Schembl698767

Structural Information

Molecular Formula
C12H13NO9
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1
InChIKey
QSUILVWOWLUOEU-SDQGTYQYSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

57
References

1019
Patents

315.05902 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.066296 162.0
[M+Na]+ 338.048238 166.3
[M-H]- 314.051744 164.3
[M+NH4]+ 333.092843 171.1
[M+K]+ 354.022178 161.8
[M+H-H2O]+ 298.056280 159.5
[M+HCOO]- 360.057221 177.2
[M+CH3COO]- 374.072871 190.5
[M+Na-2H]- 336.033686 165.5
[M]+ 315.05847142 159.0
[M]- 315.05956858 159.0
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