CID 42607632

2,2'-dihydroxy-3,4,5,6'-tetramethoxy-3',4'-methylenedioxychalcone

Structural Information

Molecular Formula
C20H20O9
SMILES
COC1=C(C(=C(C(=C1)/C=C/C(=O)C2=C(C=C3C(=C2O)OCO3)OC)O)OC)OC
InChI
InChI=1S/C20H20O9/c1-24-12-8-14-18(29-9-28-14)17(23)15(12)11(21)6-5-10-7-13(25-2)19(26-3)20(27-4)16(10)22/h5-8,22-23H,9H2,1-4H3/b6-5+
InChIKey
ILKANIJAWAXWLU-AATRIKPKSA-N
Compound name
(E)-1-(4-hydroxy-6-methoxy-1,3-benzodioxol-5-yl)-3-(2-hydroxy-3,4,5-trimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.11072 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11800 189.9
[M+Na]+ 427.09994 198.4
[M-H]- 403.10344 197.4
[M+NH4]+ 422.14454 200.0
[M+K]+ 443.07388 198.9
[M+H-H2O]+ 387.10798 183.2
[M+HCOO]- 449.10892 207.2
[M+CH3COO]- 463.12457 221.0
[M+Na-2H]- 425.08539 190.2
[M]+ 404.11017 200.6
[M]- 404.11127 200.6
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

No patent data available for this compound.