CID 54677992

Nsc686391

Structural Information

Molecular Formula
C25H16O7
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=C(C=C3)O)C4=C(C5=CC=CC=C5OC4=O)O)O
InChI
InChI=1S/C25H16O7/c26-14-11-9-13(10-12-14)19(20-22(27)15-5-1-3-7-17(15)31-24(20)29)21-23(28)16-6-2-4-8-18(16)32-25(21)30/h1-12,19,26-28H
InChIKey
CIFQMYGGABFTLD-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

428.0896 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.09688 200.2
[M+Na]+ 451.07882 210.6
[M-H]- 427.08232 210.9
[M+NH4]+ 446.12342 206.7
[M+K]+ 467.05276 208.1
[M+H-H2O]+ 411.08686 189.4
[M+HCOO]- 473.08780 216.1
[M+CH3COO]- 487.10345 210.0
[M+Na-2H]- 449.06427 205.3
[M]+ 428.08905 205.4
[M]- 428.09015 205.4
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

patents stripe