CID 5271707

N-[4,5,6-trihydroxy-2-(4-nitro-phenoxy)-tetrahydro-pyran-3-yl]-acetamide

Structural Information

Molecular Formula
C13H16N2O8
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O
InChI
InChI=1S/C13H16N2O8/c1-6(16)14-9-10(17)11(18)12(19)23-13(9)22-8-4-2-7(3-5-8)15(20)21/h2-5,9-13,17-19H,1H3,(H,14,16)/t9-,10-,11+,12+,13-/m1/s1
InChIKey
OWYDVZXUGKADEJ-NAWOPXAZSA-N
Compound name
N-[(2R,3R,4R,5S,6S)-4,5,6-trihydroxy-2-(4-nitrophenoxy)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.09067 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.09795 167.9
[M+Na]+ 351.07989 171.6
[M-H]- 327.08339 171.3
[M+NH4]+ 346.12449 177.0
[M+K]+ 367.05383 167.0
[M+H-H2O]+ 311.08793 164.9
[M+HCOO]- 373.08887 185.0
[M+CH3COO]- 387.10452 198.0
[M+Na-2H]- 349.06534 171.5
[M]+ 328.09012 164.7
[M]- 328.09122 164.7
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.