CID 23352190

15-deoxyprostaglandin j2

Structural Information

Molecular Formula
C20H30O3
SMILES
CCCCCC/C=C/C1C(C=CC1=O)C/C=C/CCCC(=O)O
InChI
InChI=1S/C20H30O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h7,9-10,13,15-18H,2-6,8,11-12,14H2,1H3,(H,22,23)/b9-7+,13-10+
InChIKey
AWSUSADYFDCYML-IJQSQKGZSA-N
Compound name
(E)-7-[5-[(E)-oct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

394
References

595
Patents

318.21948 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.226756 182.9
[M+Na]+ 341.208698 186.8
[M-H]- 317.212204 183.5
[M+NH4]+ 336.253303 198.6
[M+K]+ 357.182638 181.2
[M+H-H2O]+ 301.216740 176.4
[M+HCOO]- 363.217681 201.9
[M+CH3COO]- 377.233331 206.7
[M+Na-2H]- 339.194146 179.1
[M]+ 318.21893142 185.7
[M]- 318.22002858 185.7
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.