CID 56927912

15d-pgd2

Structural Information

Molecular Formula
C20H30O3
SMILES
CCCCC/C=C/C=C\1/C=C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18-19,21H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-,19+/m1/s1
InChIKey
WPAYHTRLEHKDHP-UBEAGDKLSA-N
Compound name
(Z)-7-[(1R,2S,5Z)-2-hydroxy-5-[(E)-oct-2-enylidene]cyclopent-3-en-1-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

318.21948 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 183.7
[M+Na]+ 341.20870 187.3
[M-H]- 317.21220 182.9
[M+NH4]+ 336.25330 198.7
[M+K]+ 357.18264 180.8
[M+H-H2O]+ 301.21674 177.5
[M+HCOO]- 363.21768 201.2
[M+CH3COO]- 377.23333 203.6
[M+Na-2H]- 339.19415 179.4
[M]+ 318.21893 184.4
[M]- 318.22003 184.4
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