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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	381.133256	190.2
[M+Na]+	403.115198	199.9
[M-H]-	379.118704	200.4
[M+NH4]+	398.159803	201.6
[M+K]+	419.089138	198.8
[M+H-H2O]+	363.123240	183.3
[M+HCOO]-	425.124181	206.5
[M+CH3COO]-	439.139831	219.2
[M+Na-2H]-	401.100646	192.5
[M]+	380.12543142	197.8
[M]-	380.12652858	197.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.