CID 54694512

Nsc689411

Structural Information

Molecular Formula
C32H20O7
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O
InChI
InChI=1S/C32H20O7/c33-28(19-8-2-1-3-9-19)20-16-14-18(15-17-20)25(26-29(34)21-10-4-6-12-23(21)38-31(26)36)27-30(35)22-11-5-7-13-24(22)39-32(27)37/h1-17,25,34-35H
InChIKey
RWJGGLMZTPAXFX-UHFFFAOYSA-N
Compound name
3-[(4-benzoylphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.1209 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.12818 225.3
[M+Na]+ 539.11012 233.5
[M-H]- 515.11362 239.0
[M+NH4]+ 534.15472 227.6
[M+K]+ 555.08406 231.0
[M+H-H2O]+ 499.11816 212.0
[M+HCOO]- 561.11910 240.0
[M+CH3COO]- 575.13475 232.9
[M+Na-2H]- 537.09557 227.8
[M]+ 516.12035 229.7
[M]- 516.12145 229.7
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.