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 161.4
[M+Na]+ 319.09005 165.8
[M-H]- 295.09355 164.1
[M+NH4]+ 314.13465 173.4
[M+K]+ 335.06399 158.4
[M+H-H2O]+ 279.09809 159.0
[M+HCOO]- 341.09903 180.2
[M+CH3COO]- 355.11468 192.6
[M+Na-2H]- 317.07550 164.7
[M]+ 296.10028 155.5
[M]- 296.10138 155.5
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.