CID 5319455

100667-53-6

Structural Information

Molecular Formula

C₂₀H₂₄O₃

SMILES

COC(CCC1=CC=C(C=C1)O)CC(=O)CCC2=CC=CC=C2

InChI

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

InChIKey

XXVCRBHITJEJAY-UHFFFAOYSA-N

Compound name

7-(4-hydroxyphenyl)-5-methoxy-1-phenylheptan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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	176.9
[M+Na]+	335.161768	180.8
[M-H]-	311.165274	181.2
[M+NH4]+	330.206373	190.2
[M+K]+	351.135708	176.8
[M+H-H2O]+	295.169810	168.5
[M+HCOO]-	357.170751	196.5
[M+CH3COO]-	371.186401	205.5
[M+Na-2H]-	333.147216	178.0
[M]+	312.17200142	178.9
[M]-	312.17309858	178.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.