CID 54688004

Cyclooctylpyranone 6

Structural Information

Molecular Formula
C19H22O3
SMILES
CC(C1=CC=CC=C1)C2=C(C3=C(CCCCCC3)OC2=O)O
InChI
InChI=1S/C19H22O3/c1-13(14-9-5-4-6-10-14)17-18(20)15-11-7-2-3-8-12-16(15)22-19(17)21/h4-6,9-10,13,20H,2-3,7-8,11-12H2,1H3
InChIKey
NGTPYSMBKIFYEF-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(1-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 164.4
[M+Na]+ 321.14612 168.7
[M-H]- 297.14962 167.4
[M+NH4]+ 316.19072 170.8
[M+K]+ 337.12006 168.1
[M+H-H2O]+ 281.15416 159.9
[M+HCOO]- 343.15510 171.7
[M+CH3COO]- 357.17075 168.4
[M+Na-2H]- 319.13157 163.7
[M]+ 298.15635 163.4
[M]- 298.15745 163.4
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.