CID 54676522

10172-70-0

Structural Information

Molecular Formula
C25H15NO8
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=C(C=C3)[N+](=O)[O-])C4=C(C5=CC=CC=C5OC4=O)O)O
InChI
InChI=1S/C25H15NO8/c27-22-15-5-1-3-7-17(15)33-24(29)20(22)19(13-9-11-14(12-10-13)26(31)32)21-23(28)16-6-2-4-8-18(16)34-25(21)30/h1-12,19,27-28H
InChIKey
OGZSNWHXIZDTOX-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl)methyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

0
Patents

457.07977 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.08705 205.4
[M+Na]+ 480.06899 212.9
[M-H]- 456.07249 216.7
[M+NH4]+ 475.11359 209.7
[M+K]+ 496.04293 207.1
[M+H-H2O]+ 440.07703 197.8
[M+HCOO]- 502.07797 222.9
[M+CH3COO]- 516.09362 225.7
[M+Na-2H]- 478.05444 212.9
[M]+ 457.07922 209.2
[M]- 457.08032 209.2
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.