CID 5491742

Crotarin

Structural Information

Molecular Formula

C₂₀H₁₆O₆

SMILES

CC(=C)C1CC2=C(C=CC(=C2O1)C3=COC4=CC(=CC(=C4C3=O)O)O)O

InChI

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

InChIKey

YAWLWHBWDHQRRT-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-3-(4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
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	179.5
[M+Na]+	375.083918	189.7
[M-H]-	351.087424	187.1
[M+NH4]+	370.128523	192.2
[M+K]+	391.057858	186.8
[M+H-H2O]+	335.091960	173.5
[M+HCOO]-	397.092901	194.4
[M+CH3COO]-	411.108551	190.7
[M+Na-2H]-	373.069366	181.1
[M]+	352.09415142	183.0
[M]-	352.09524858	183.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.