CID 5270548

3,3'-dibromo-3',4',5,5',7-pentamethoxyflavanone

Structural Information

Molecular Formula
C20H20Br2O7
SMILES
COC1=CC2=C(C(=C1)OC)C(=O)C(C(O2)C3=CC(=C(C(=C3)OC)OC)OC)(Br)Br
InChI
InChI=1S/C20H20Br2O7/c1-24-11-8-12(25-2)16-13(9-11)29-19(20(21,22)18(16)23)10-6-14(26-3)17(28-5)15(7-10)27-4/h6-9,19H,1-5H3
InChIKey
NOCIQRKWFSDIFH-UHFFFAOYSA-N
Compound name
3,3-dibromo-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-2H-chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.9576 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.96488 186.7
[M+Na]+ 552.94682 196.4
[M-H]- 528.95032 196.8
[M+NH4]+ 547.99142 199.6
[M+K]+ 568.92076 185.3
[M+H-H2O]+ 512.95486 192.8
[M+HCOO]- 574.95580 198.5
[M+CH3COO]- 588.97145 237.8
[M+Na-2H]- 550.93227 190.3
[M]+ 529.95705 228.2
[M]- 529.95815 228.2
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.