CID 5319013

Licoricone

Structural Information

Molecular Formula
C22H22O6
SMILES
CC(=CCC1=C(C=C(C(=C1OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C
InChI
InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3
InChIKey
GGWMNTNDTRKETA-UHFFFAOYSA-N
Compound name
7-hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

64
Patents

382.14163 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14891 190.0
[M+Na]+ 405.13085 199.4
[M-H]- 381.13435 196.8
[M+NH4]+ 400.17545 200.8
[M+K]+ 421.10479 196.5
[M+H-H2O]+ 365.13889 181.6
[M+HCOO]- 427.13983 207.6
[M+CH3COO]- 441.15548 219.5
[M+Na-2H]- 403.11630 190.8
[M]+ 382.14108 196.8
[M]- 382.14218 196.8
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