CID 54676288

Cyclooctylpyranone 15

Structural Information

Molecular Formula
C20H24O3
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)CCCC3=CC=CC=C3)O
InChI
InChI=1S/C20H24O3/c21-19-16-12-6-1-2-7-14-18(16)23-20(22)17(19)13-8-11-15-9-4-3-5-10-15/h3-5,9-10,21H,1-2,6-8,11-14H2
InChIKey
FFDSQYPZHOARRP-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(3-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.17255 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17983 165.6
[M+Na]+ 335.16177 169.9
[M-H]- 311.16527 168.6
[M+NH4]+ 330.20637 171.8
[M+K]+ 351.13571 169.0
[M+H-H2O]+ 295.16981 161.0
[M+HCOO]- 357.17075 173.2
[M+CH3COO]- 371.18640 169.5
[M+Na-2H]- 333.14722 165.2
[M]+ 312.17200 165.1
[M]- 312.17310 165.1
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.