CID 16061103

15d-prostaglandin a1

Structural Information

Molecular Formula
C20H30O3
SMILES
CCCCC/C=C/C=C\1/C=CC(=O)[C@@H]1CCCCCCC(=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/h6,9,12,15-16,18H,2-5,7-8,10-11,13-14H2,1H3,(H,22,23)/b9-6+,17-12-/t18-/m1/s1
InChIKey
LDOCIRJMPUHXRM-YUJGFSRTSA-N
Compound name
7-[(1R,2Z)-2-[(E)-oct-2-enylidene]-5-oxocyclopent-3-en-1-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

318.21948 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 182.9
[M+Na]+ 341.20870 186.8
[M-H]- 317.21220 183.5
[M+NH4]+ 336.25330 198.6
[M+K]+ 357.18264 181.2
[M+H-H2O]+ 301.21674 176.4
[M+HCOO]- 363.21768 201.9
[M+CH3COO]- 377.23333 206.7
[M+Na-2H]- 339.19415 179.1
[M]+ 318.21893 185.7
[M]- 318.22003 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

patents stripe