CID 14608480

Acerogenin g

Structural Information

Molecular Formula

C₁₉H₂₂O₃

SMILES

C1=CC(=CC=C1CCCCC(=O)CCC2=CC=C(C=C2)O)O

InChI

InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,21-22H,1-4,7,10H2

InChIKey

QUHYUSAHBDACNG-UHFFFAOYSA-N

Compound name

1,7-bis(4-hydroxyphenyl)heptan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 4670
Patents: 298.1569 Da
Monoisotopic Mass: 3.9
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]+	299.16418	172.0
[M+Na]+	321.14612	177.2
[M-H]-	297.14962	175.4
[M+NH4]+	316.19072	185.6
[M+K]+	337.12006	172.0
[M+H-H2O]+	281.15416	164.2
[M+HCOO]-	343.15510	191.4
[M+CH3COO]-	357.17075	200.4
[M+Na-2H]-	319.13157	173.7
[M]+	298.15635	172.8
[M]-	298.15745	172.8

Literature stripe

literature stripe

Patent stripe

patents stripe