CID 54688005

Cyclooctylpyranone 9

Structural Information

Molecular Formula
C22H28O3
SMILES
CCCCC(C1=CC=CC=C1)C2=C(C3=C(CCCCCC3)OC2=O)O
InChI
InChI=1S/C22H28O3/c1-2-3-13-17(16-11-7-6-8-12-16)20-21(23)18-14-9-4-5-10-15-19(18)25-22(20)24/h6-8,11-12,17,23H,2-5,9-10,13-15H2,1H3
InChIKey
CNSKLJKHQGIUGM-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(1-phenylpentyl)-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

340.20386 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.21114 171.3
[M+Na]+ 363.19308 175.0
[M-H]- 339.19658 174.1
[M+NH4]+ 358.23768 176.9
[M+K]+ 379.16702 174.1
[M+H-H2O]+ 323.20112 166.5
[M+HCOO]- 385.20206 178.1
[M+CH3COO]- 399.21771 234.3
[M+Na-2H]- 361.17853 169.8
[M]+ 340.20331 170.7
[M]- 340.20441 170.7
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.