CID 54687210

Cyclooctylpyranone 12

Structural Information

Molecular Formula
C18H24O3
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4CC4)O
InChI
InChI=1S/C18H24O3/c19-17-13-5-3-1-2-4-6-14(13)21-18(20)16(17)15(11-7-8-11)12-9-10-12/h11-12,15,19H,1-10H2
InChIKey
ASKNXZXTIIAPJQ-UHFFFAOYSA-N
Compound name
3-(dicyclopropylmethyl)-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

288.17255 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.17983 139.6
[M+Na]+ 311.16177 143.8
[M-H]- 287.16527 143.9
[M+NH4]+ 306.20637 142.0
[M+K]+ 327.13571 144.2
[M+H-H2O]+ 271.16981 136.6
[M+HCOO]- 333.17075 146.4
[M+CH3COO]- 347.18640 143.9
[M+Na-2H]- 309.14722 140.3
[M]+ 288.17200 140.9
[M]- 288.17310 140.9
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

patents stripe