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

7
Patents

298.1569 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16418 172.5
[M+Na]+ 321.14612 176.4
[M-H]- 297.14962 175.5
[M+NH4]+ 316.19072 185.6
[M+K]+ 337.12006 171.7
[M+H-H2O]+ 281.15416 164.6
[M+HCOO]- 343.15510 190.9
[M+CH3COO]- 357.17075 200.1
[M+Na-2H]- 319.13157 173.7
[M]+ 298.15635 172.2
[M]- 298.15745 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe