CID 54688006

Cyclooctylpyranone 10

Structural Information

Molecular Formula
C22H28O3
SMILES
CC(C)CC(C1=CC=CC=C1)C2=C(C3=C(CCCCCC3)OC2=O)O
InChI
InChI=1S/C22H28O3/c1-15(2)14-18(16-10-6-5-7-11-16)20-21(23)17-12-8-3-4-9-13-19(17)25-22(20)24/h5-7,10-11,15,18,23H,3-4,8-9,12-14H2,1-2H3
InChIKey
VLJOZQWJEGNYAL-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(3-methyl-1-phenylbutyl)-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

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.21114 172.3
[M+Na]+ 363.19308 175.9
[M-H]- 339.19658 175.1
[M+NH4]+ 358.23768 177.8
[M+K]+ 379.16702 175.2
[M+H-H2O]+ 323.20112 167.5
[M+HCOO]- 385.20206 178.6
[M+CH3COO]- 399.21771 234.7
[M+Na-2H]- 361.17853 170.1
[M]+ 340.20331 171.4
[M]- 340.20441 171.4
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.