CID 16061112

Prostaglandin j3(1-)

Structural Information

Molecular Formula
C20H28O4
SMILES
CC/C=C\C[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H28O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h3-4,6-7,12-18,21H,2,5,8-11H2,1H3,(H,23,24)/b6-3-,7-4-,14-13+/t16-,17-,18+/m0/s1
InChIKey
DIBKBAMSPPKSTJ-BAILPSPNSA-N
Compound name
(Z)-7-[(1S,5R)-5-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

332.19876 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 186.2
[M+Na]+ 355.18798 192.1
[M+NH4]+ 350.23258 189.4
[M+K]+ 371.16192 188.2
[M-H]- 331.19148 183.2
[M+Na-2H]- 353.17343 184.3
[M]+ 332.19821 185.4
[M]- 332.19931 185.4
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