CID 5271705

[(2r,3s,4r,5r,6r)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)tetrahydropyran-2-yl] hydrogen sulfate

Structural Information

Molecular Formula
C13H16N2O11S
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=C(C=C2)[N+](=O)[O-])OS(=O)(=O)O)O)O
InChI
InChI=1S/C13H16N2O11S/c1-6(16)14-9-10(17)11(18)13(26-27(21,22)23)25-12(9)24-8-4-2-7(3-5-8)15(19)20/h2-5,9-13,17-18H,1H3,(H,14,16)(H,21,22,23)/t9-,10-,11+,12-,13-/m1/s1
InChIKey
RFAHIGZBROZKEF-UJPOAAIJSA-N
Compound name
[(2R,3S,4R,5R,6R)-5-acetamido-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

408.0475 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.05478 178.3
[M+Na]+ 431.03672 180.2
[M-H]- 407.04022 181.1
[M+NH4]+ 426.08132 183.6
[M+K]+ 447.01066 176.1
[M+H-H2O]+ 391.04476 175.1
[M+HCOO]- 453.04570 189.5
[M+CH3COO]- 467.06135 208.0
[M+Na-2H]- 429.02217 184.0
[M]+ 408.04695 178.6
[M]- 408.04805 178.6
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.