CID 54678893

Chembl264936

Structural Information

Molecular Formula
C26H18O7
SMILES
COC1=CC=CC(=C1)C(C2=C(C3=CC=CC=C3OC2=O)O)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C26H18O7/c1-31-15-8-6-7-14(13-15)20(21-23(27)16-9-2-4-11-18(16)32-25(21)29)22-24(28)17-10-3-5-12-19(17)33-26(22)30/h2-13,20,27-28H,1H3
InChIKey
UNBKYLFATLEILA-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

442.10526 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.11254 205.0
[M+Na]+ 465.09448 215.4
[M-H]- 441.09798 216.8
[M+NH4]+ 460.13908 211.6
[M+K]+ 481.06842 213.4
[M+H-H2O]+ 425.10252 193.7
[M+HCOO]- 487.10346 222.0
[M+CH3COO]- 501.11911 215.0
[M+Na-2H]- 463.07993 209.9
[M]+ 442.10471 212.1
[M]- 442.10581 212.1
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