CID 117990534

15-deoxyprostaglandin j3(1-)

Structural Information

Molecular Formula
C20H26O3
SMILES
CC/C=C\C/C=C/C=C/1\[C@H](C=CC1=O)C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H26O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h3-4,6-7,9-10,13,15-17H,2,5,8,11-12,14H2,1H3,(H,22,23)/b4-3-,9-7-,10-6+,18-13+/t17-/m0/s1
InChIKey
QFTYCAAGCUOJNG-KRXWQEJVSA-N
Compound name
(Z)-7-[(1S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

20
Patents

314.1882 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 182.6
[M+Na]+ 337.17742 190.0
[M+NH4]+ 332.22202 186.7
[M+K]+ 353.15136 184.3
[M-H]- 313.18092 180.7
[M+Na-2H]- 335.16287 182.0
[M]+ 314.18765 182.5
[M]- 314.18875 182.5
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

patents stripe