CID 14730815

Predurmillone

Structural Information

Molecular Formula
C22H20O6
SMILES
CC(=CCC1=C2C(=CC(=C1O)OC)C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4)C
InChI
InChI=1S/C22H20O6/c1-12(2)4-6-14-21(24)19(25-3)9-15-20(23)16(10-26-22(14)15)13-5-7-17-18(8-13)28-11-27-17/h4-5,7-10,24H,6,11H2,1-3H3
InChIKey
KICUOVOMFAGNLF-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-7-hydroxy-6-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.12598 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.13326 190.2
[M+Na]+ 403.11520 199.9
[M-H]- 379.11870 200.4
[M+NH4]+ 398.15980 201.6
[M+K]+ 419.08914 198.8
[M+H-H2O]+ 363.12324 183.3
[M+HCOO]- 425.12418 206.5
[M+CH3COO]- 439.13983 219.2
[M+Na-2H]- 401.10065 192.5
[M]+ 380.12543 197.8
[M]- 380.12653 197.8
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

No patent data available for this compound.