CID 44259962

6-prenylherbacetin 3,8-dimethyl ether

Structural Information

Molecular Formula

C₂₂H₂₂O₇

SMILES

CC(=CCC1=C(C2=C(C(=C1O)OC)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)C

InChI

InChI=1S/C22H22O7/c1-11(2)5-10-14-16(24)15-18(26)22(28-4)19(12-6-8-13(23)9-7-12)29-20(15)21(27-3)17(14)25/h5-9,23-25H,10H2,1-4H3

InChIKey

WNCWVGUJEUECML-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-dimethoxy-6-(3-methylbut-2-enyl)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 398.13657 Da
Monoisotopic Mass: 4.7
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]+	399.143846	193.1
[M+Na]+	421.125788	202.5
[M-H]-	397.129294	198.8
[M+NH4]+	416.170393	202.6
[M+K]+	437.099728	199.9
[M+H-H2O]+	381.133830	184.8
[M+HCOO]-	443.134771	209.2
[M+CH3COO]-	457.150421	221.2
[M+Na-2H]-	419.111236	192.9
[M]+	398.13602142	200.0
[M]-	398.13711858	200.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.