CID 131769823

9-deoxy-delta12-pgd2

Structural Information

Molecular Formula
C20H32O4
SMILES
CCCCC[C@@H](C/C=C/1\[C@H](CCC1=O)C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H32O4/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/h4,7,14,16-17,21H,2-3,5-6,8-13,15H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1
InChIKey
JTEYGOLPGOYFJI-GJGHEGAFSA-N
Compound name
(Z)-7-[(1R,2E)-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.23007 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 187.9
[M+Na]+ 359.21929 192.9
[M+NH4]+ 354.26389 191.4
[M+K]+ 375.19323 189.2
[M-H]- 335.22279 185.0
[M+Na-2H]- 357.20474 185.3
[M]+ 336.22952 187.0
[M]- 336.23062 187.0
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

No patent data available for this compound.