CID 11022691

Purpuritenin a

Structural Information

Molecular Formula

C₁₉H₁₆O₃

SMILES

CC1=CC=C(C=C1)/C=C/C(=O)C2=C(C3=C(C=C2)OC=C3)OC

InChI

InChI=1S/C19H16O3/c1-13-3-5-14(6-4-13)7-9-17(20)15-8-10-18-16(11-12-22-18)19(15)21-2/h3-12H,1-2H3/b9-7+

InChIKey

JAZVSCKRKREELH-VQHVLOKHSA-N

Compound name

(E)-1-(4-methoxy-1-benzofuran-5-yl)-3-(4-methylphenyl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 292.10995 Da
Monoisotopic Mass: 4.4
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]+	293.117226	167.4
[M+Na]+	315.099168	177.3
[M-H]-	291.102674	176.6
[M+NH4]+	310.143773	184.6
[M+K]+	331.073108	173.6
[M+H-H2O]+	275.107210	160.4
[M+HCOO]-	337.108151	191.2
[M+CH3COO]-	351.123801	202.5
[M+Na-2H]-	313.084616	171.5
[M]+	292.10940142	173.1
[M]-	292.11049858	173.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.