CID 5318998

Licochalcone a

Structural Information

Molecular Formula
C21H22O4
SMILES
CC(C)(C=C)C1=C(C=C(C(=C1)/C=C/C(=O)C2=CC=C(C=C2)O)OC)O
InChI
InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
InChIKey
KAZSKMJFUPEHHW-DHZHZOJOSA-N
Compound name
(E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

293
References

2932
Patents

338.1518 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15908 180.2
[M+Na]+ 361.14102 187.2
[M-H]- 337.14452 184.4
[M+NH4]+ 356.18562 192.7
[M+K]+ 377.11496 182.0
[M+H-H2O]+ 321.14906 173.1
[M+HCOO]- 383.15000 197.9
[M+CH3COO]- 397.16565 209.3
[M+Na-2H]- 359.12647 180.7
[M]+ 338.15125 182.1
[M]- 338.15235 182.1
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