CID 10040339

5-hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone

Structural Information

Molecular Formula

C₁₉H₂₂O₃

SMILES

C1=CC=C(C=C1)CCC(=O)CC(CCC2=CC=C(C=C2)O)O

InChI

InChI=1S/C19H22O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,19-20,22H,8-9,12-14H2

InChIKey

UNMNJFPAJOHXMT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 298.1569 Da
Monoisotopic Mass: 3.1
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]+	299.164176	172.5
[M+Na]+	321.146118	176.4
[M-H]-	297.149624	175.5
[M+NH4]+	316.190723	185.6
[M+K]+	337.120058	171.7
[M+H-H2O]+	281.154160	164.6
[M+HCOO]-	343.155101	190.9
[M+CH3COO]-	357.170751	200.1
[M+Na-2H]-	319.131566	173.7
[M]+	298.15635142	172.2
[M]-	298.15744858	172.2

Literature stripe

literature stripe

Patent stripe

patents stripe