CID 514346

4-[7-(4-hydroxyphenyl)heptyl]heptane-3,5-dione

Structural Information

Molecular Formula
C20H30O3
SMILES
CCC(=O)C(CCCCCCCC1=CC=C(C=C1)O)C(=O)CC
InChI
InChI=1S/C20H30O3/c1-3-19(22)18(20(23)4-2)11-9-7-5-6-8-10-16-12-14-17(21)15-13-16/h12-15,18,21H,3-11H2,1-2H3
InChIKey
UTNZJUDBZQOSEJ-UHFFFAOYSA-N
Compound name
4-[7-(4-hydroxyphenyl)heptyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.21948 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 182.2
[M+Na]+ 341.20870 185.1
[M-H]- 317.21220 182.9
[M+NH4]+ 336.25330 195.7
[M+K]+ 357.18264 181.5
[M+H-H2O]+ 301.21674 174.9
[M+HCOO]- 363.21768 199.6
[M+CH3COO]- 377.23333 209.7
[M+Na-2H]- 339.19415 179.6
[M]+ 318.21893 185.6
[M]- 318.22003 185.6
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

No patent data available for this compound.