CID 10473311

Licochalcone d

Structural Information

Molecular Formula
C21H22O5
SMILES
CC(=CCC1=C(C=CC(=C1)C(=O)/C=C/C2=C(C(=C(C=C2)O)O)OC)O)C
InChI
InChI=1S/C21H22O5/c1-13(2)4-5-15-12-16(8-10-18(15)23)17(22)9-6-14-7-11-19(24)20(25)21(14)26-3/h4,6-12,23-25H,5H2,1-3H3/b9-6+
InChIKey
RETRVWFVEFCGOK-RMKNXTFCSA-N
Compound name
(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

70
Patents

354.14673 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.154006 183.7
[M+Na]+ 377.135948 190.3
[M-H]- 353.139454 186.7
[M+NH4]+ 372.180553 194.8
[M+K]+ 393.109888 185.1
[M+H-H2O]+ 337.143990 176.3
[M+HCOO]- 399.144931 200.6
[M+CH3COO]- 413.160581 210.5
[M+Na-2H]- 375.121396 180.9
[M]+ 354.14618142 185.3
[M]- 354.14727858 185.3
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