CID 6480945

Chembl188524

Structural Information

Molecular Formula
C13H13NO7
SMILES
C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)C2=CC(=CC=C2)[N+](=O)[O-])O)O
InChI
InChI=1S/C13H13NO7/c15-10-6-13(19,12(17)18)5-9(11(10)16)7-2-1-3-8(4-7)14(20)21/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1
InChIKey
AZKBVJLQNQFBRJ-WZRBSPASSA-N
Compound name
(1R,4R,5R)-1,4,5-trihydroxy-3-(3-nitrophenyl)cyclohex-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

295.0692 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.07648 159.7
[M+Na]+ 318.05842 165.1
[M-H]- 294.06192 161.5
[M+NH4]+ 313.10302 173.0
[M+K]+ 334.03236 158.4
[M+H-H2O]+ 278.06646 158.6
[M+HCOO]- 340.06740 176.5
[M+CH3COO]- 354.08305 185.9
[M+Na-2H]- 316.04387 164.1
[M]+ 295.06865 155.0
[M]- 295.06975 155.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.