CID 514345

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

Structural Information

Molecular Formula
C18H26O3
SMILES
CCC(=O)C(CCCCCC1=CC=C(C=C1)O)C(=O)CC
InChI
InChI=1S/C18H26O3/c1-3-17(20)16(18(21)4-2)9-7-5-6-8-14-10-12-15(19)13-11-14/h10-13,16,19H,3-9H2,1-2H3
InChIKey
UYGPRUFSEDIWFR-UHFFFAOYSA-N
Compound name
4-[5-(4-hydroxyphenyl)pentyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.1882 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 173.0
[M+Na]+ 313.17742 176.7
[M-H]- 289.18092 174.0
[M+NH4]+ 308.22202 187.6
[M+K]+ 329.15136 173.6
[M+H-H2O]+ 273.18546 166.1
[M+HCOO]- 335.18640 191.1
[M+CH3COO]- 349.20205 203.8
[M+Na-2H]- 311.16287 171.4
[M]+ 290.18765 175.7
[M]- 290.18875 175.7
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.