CID 5283237

Preclavulone lactone i

Structural Information

Molecular Formula
C20H28O3
SMILES
CCCCC/C=C\C[C@@H]1C=CC(=O)[C@H]1C/C=C\[C@H]2CCC(=O)O2
InChI
InChI=1S/C20H28O3/c1-2-3-4-5-6-7-9-16-12-14-19(21)18(16)11-8-10-17-13-15-20(22)23-17/h6-8,10,12,14,16-18H,2-5,9,11,13,15H2,1H3/b7-6-,10-8-/t16-,17+,18+/m1/s1
InChIKey
IOEBLBXUQYAOAK-IKNFVWKPSA-N
Compound name
(5R)-5-[(Z)-3-[(1S,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]prop-1-enyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.20386 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 181.1
[M+Na]+ 339.19308 185.8
[M-H]- 315.19658 187.1
[M+NH4]+ 334.23768 197.9
[M+K]+ 355.16702 181.5
[M+H-H2O]+ 299.20112 175.1
[M+HCOO]- 361.20206 201.0
[M+CH3COO]- 375.21771 206.3
[M+Na-2H]- 337.17853 177.2
[M]+ 316.20331 182.6
[M]- 316.20441 182.6
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.