CID 5482166

3',4'-dihydroxyphenyl-7-o-(4-chlorobutyl)-3-o-methylquercetin

Structural Information

Molecular Formula
C20H19ClO7
SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)OCCCCCl)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C20H19ClO7/c1-26-20-18(25)17-15(24)9-12(27-7-3-2-6-21)10-16(17)28-19(20)11-4-5-13(22)14(23)8-11/h4-5,8-10,22-24H,2-3,6-7H2,1H3
InChIKey
FKEKFKQVBHKHTQ-UHFFFAOYSA-N
Compound name
7-(4-chlorobutoxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.08194 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.08922 189.9
[M+Na]+ 429.07116 200.2
[M-H]- 405.07466 195.4
[M+NH4]+ 424.11576 200.0
[M+K]+ 445.04510 196.3
[M+H-H2O]+ 389.07920 182.5
[M+HCOO]- 451.08014 203.3
[M+CH3COO]- 465.09579 217.6
[M+Na-2H]- 427.05661 192.4
[M]+ 406.08139 199.5
[M]- 406.08249 199.5
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.