CID 57335022

Zanthocapensate

Structural Information

Molecular Formula

C₂₀H₁₆O₆

SMILES

COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)/C=C/C(=O)OC

InChI

InChI=1S/C20H16O6/c1-22-18-8-12(3-6-19(21)23-2)7-14-10-16(26-20(14)18)13-4-5-15-17(9-13)25-11-24-15/h3-10H,11H2,1-2H3/b6-3+

InChIKey

YHQSAPYIPYYEMD-ZZXKWVIFSA-N

Compound name

methyl (E)-3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 352.0947 Da
Monoisotopic Mass: 4.0
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]+	353.101976	179.7
[M+Na]+	375.083918	189.9
[M-H]-	351.087424	191.5
[M+NH4]+	370.128523	194.6
[M+K]+	391.057858	189.8
[M+H-H2O]+	335.091960	174.7
[M+HCOO]-	397.092901	200.7
[M+CH3COO]-	411.108551	192.9
[M+Na-2H]-	373.069366	183.1
[M]+	352.09415142	189.8
[M]-	352.09524858	189.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.