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
2
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]+ 316.06630 162.0
[M+Na]+ 338.04824 166.3
[M-H]- 314.05174 164.3
[M+NH4]+ 333.09284 171.1
[M+K]+ 354.02218 161.8
[M+H-H2O]+ 298.05628 159.5
[M+HCOO]- 360.05722 177.2
[M+CH3COO]- 374.07287 190.5
[M+Na-2H]- 336.03369 165.5
[M]+ 315.05847 159.0
[M]- 315.05957 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.