CID 440187

4-nitrophenyl-3-ketovalidamine

Structural Information

Molecular Formula
C13H16N2O6
SMILES
C1[C@@H]([C@H](C(=O)[C@H]([C@H]1NC2=CC=C(C=C2)[N+](=O)[O-])O)O)CO
InChI
InChI=1S/C13H16N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2/t7-,10+,11-,12+/m1/s1
InChIKey
JYWZXKMMEIJNKK-IGCXTIMSSA-N
Compound name
(2R,3R,5S,6S)-2,6-dihydroxy-3-(hydroxymethyl)-5-(4-nitroanilino)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.10083 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10811 163.2
[M+Na]+ 319.09005 173.0
[M+NH4]+ 314.13465 168.3
[M+K]+ 335.06399 172.1
[M-H]- 295.09355 165.8
[M+Na-2H]- 317.07550 166.1
[M]+ 296.10028 164.7
[M]- 296.10138 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.