CID 5281255

Isobavachalcone

Structural Information

Molecular Formula
C20H20O4
SMILES
CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C
InChI
InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+
InChIKey
DUWPGRAKHMEPCM-IZZDOVSWSA-N
Compound name
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

130
References

533
Patents

324.13617 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14345 176.8
[M+Na]+ 347.12539 183.3
[M-H]- 323.12889 179.7
[M+NH4]+ 342.16999 189.1
[M+K]+ 363.09933 177.4
[M+H-H2O]+ 307.13343 169.7
[M+HCOO]- 369.13437 194.0
[M+CH3COO]- 383.15002 203.9
[M+Na-2H]- 345.11084 175.1
[M]+ 324.13562 176.3
[M]- 324.13672 176.3
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