CID 5271706

Sulfuric acid mono-[5-amino-3,4-dihydroxy-6-(4-nitro-phenoxy)-tetrahydro-pyran-2-yl] ester

Structural Information

Molecular Formula
C11H14N2O10S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OS(=O)(=O)O)O)O)N
InChI
InChI=1S/C11H14N2O10S/c12-7-8(14)9(15)11(23-24(18,19)20)22-10(7)21-6-3-1-5(2-4-6)13(16)17/h1-4,7-11,14-15H,12H2,(H,18,19,20)/t7-,8-,9+,10-,11-/m1/s1
InChIKey
ATUHKAAPOZJXIJ-KAMPLNKDSA-N
Compound name
[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.03693 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.04421 169.0
[M+Na]+ 389.02615 172.3
[M-H]- 365.02965 171.6
[M+NH4]+ 384.07075 176.1
[M+K]+ 405.00009 167.2
[M+H-H2O]+ 349.03419 166.1
[M+HCOO]- 411.03513 180.9
[M+CH3COO]- 425.05078 199.7
[M+Na-2H]- 387.01160 175.0
[M]+ 366.03638 167.7
[M]- 366.03748 167.7
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

No patent data available for this compound.