CID 15612696

Pge3 1,15-lactone

Structural Information

Molecular Formula
C20H28O4
SMILES
CC/C=C\C[C@H]1/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O1)C(=O)C[C@H]2O
InChI
InChI=1S/C20H28O4/c1-2-3-6-9-15-12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24-15/h3-4,6-7,12-13,15-17,19,22H,2,5,8-11,14H2,1H3/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1
InChIKey
BZTIGFGJIMLNRE-QLOYDKTKSA-N
Compound name
(1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.19876 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 177.9
[M+Na]+ 355.18798 182.5
[M-H]- 331.19148 179.1
[M+NH4]+ 350.23258 190.1
[M+K]+ 371.16192 179.7
[M+H-H2O]+ 315.19602 175.8
[M+HCOO]- 377.19696 192.3
[M+CH3COO]- 391.21261 201.1
[M+Na-2H]- 353.17343 175.4
[M]+ 332.19821 172.7
[M]- 332.19931 172.7
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

No patent data available for this compound.