CID 133145

Yakuchinone a

Structural Information

Molecular Formula

C₂₀H₂₄O₃

SMILES

COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=CC=C2)O

InChI

InChI=1S/C20H24O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,22H,5-6,9-11,13H2,1H3

InChIKey

TXELARZTKDBEKS-UHFFFAOYSA-N

Compound name

1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 17
References: 123
Patents: 312.17255 Da
Monoisotopic Mass: 3.6
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]+	313.179826	176.4
[M+Na]+	335.161768	181.5
[M-H]-	311.165274	181.0
[M+NH4]+	330.206373	190.1
[M+K]+	351.135708	177.0
[M+H-H2O]+	295.169810	168.0
[M+HCOO]-	357.170751	197.0
[M+CH3COO]-	371.186401	205.8
[M+Na-2H]-	333.147216	178.0
[M]+	312.17200142	179.3
[M]-	312.17309858	179.3

Literature stripe

literature stripe

Patent stripe

patents stripe