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]+ 297.108106 161.4
[M+Na]+ 319.090048 165.8
[M-H]- 295.093554 164.1
[M+NH4]+ 314.134653 173.4
[M+K]+ 335.063988 158.4
[M+H-H2O]+ 279.098090 159.0
[M+HCOO]- 341.099031 180.2
[M+CH3COO]- 355.114681 192.6
[M+Na-2H]- 317.075496 164.7
[M]+ 296.10028142 155.5
[M]- 296.10137858 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.