CID 54688401

Cyclooctylpyranone 14

Structural Information

Molecular Formula
C19H22O3
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)CCC3=CC=CC=C3)O
InChI
InChI=1S/C19H22O3/c20-18-15-10-6-1-2-7-11-17(15)22-19(21)16(18)13-12-14-8-4-3-5-9-14/h3-5,8-9,20H,1-2,6-7,10-13H2
InChIKey
FOZRPMATVHONKK-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(2-phenylethyl)-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

298.1569 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16418 163.3
[M+Na]+ 321.14612 167.8
[M-H]- 297.14962 166.4
[M+NH4]+ 316.19072 169.8
[M+K]+ 337.12006 167.0
[M+H-H2O]+ 281.15416 158.8
[M+HCOO]- 343.15510 171.1
[M+CH3COO]- 357.17075 167.5
[M+Na-2H]- 319.13157 163.2
[M]+ 298.15635 162.7
[M]- 298.15745 162.7
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.