CID 42607300

Pga2 1,15-lactone

Structural Information

Molecular Formula
C20H28O3
SMILES
CCCCC[C@H]1/C=C/[C@H]2C=CC(=O)[C@@H]2C/C=C\CCCC(=O)O1
InChI
InChI=1S/C20H28O3/c1-2-3-6-9-17-14-12-16-13-15-19(21)18(16)10-7-4-5-8-11-20(22)23-17/h4,7,12-18H,2-3,5-6,8-11H2,1H3/b7-4-,14-12+/t16-,17-,18+/m0/s1
InChIKey
XVEUTSYMDSLSBX-FOSBLDSVSA-N
Compound name
(1S,2E,4S,10Z,13R)-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10,15-triene-6,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

316.20386 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 174.0
[M+Na]+ 339.19308 178.9
[M-H]- 315.19658 176.6
[M+NH4]+ 334.23768 187.4
[M+K]+ 355.16702 176.9
[M+H-H2O]+ 299.20112 171.3
[M+HCOO]- 361.20206 191.1
[M+CH3COO]- 375.21771 201.2
[M+Na-2H]- 337.17853 173.3
[M]+ 316.20331 171.0
[M]- 316.20441 171.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe