CID 5482164

3',4'-dihydroxyphenyl-7-o-(6-bromohexyl)-3-o-methylquercetin

Structural Information

Molecular Formula
C22H23BrO7
SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)OCCCCCCBr)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C22H23BrO7/c1-28-22-20(27)19-17(26)11-14(29-9-5-3-2-4-8-23)12-18(19)30-21(22)13-6-7-15(24)16(25)10-13/h6-7,10-12,24-26H,2-5,8-9H2,1H3
InChIKey
ILSPLJXVWFITBR-UHFFFAOYSA-N
Compound name
7-(6-bromohexoxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.0627 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.06998 204.2
[M+Na]+ 501.05192 214.1
[M-H]- 477.05542 211.1
[M+NH4]+ 496.09652 214.0
[M+K]+ 517.02586 203.6
[M+H-H2O]+ 461.05996 200.9
[M+HCOO]- 523.06090 218.5
[M+CH3COO]- 537.07655 227.1
[M+Na-2H]- 499.03737 206.3
[M]+ 478.06215 229.5
[M]- 478.06325 229.5
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.