CID 16061104

15d-prostaglandin a2

Structural Information

Molecular Formula
C20H28O3
SMILES
CCCCC/C=C/C=C\1/C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H28O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-/m1/s1
InChIKey
BHHHGDAJJMEHST-NBIYZLHXSA-N
Compound name
(Z)-7-[(1R,2Z)-2-[(E)-oct-2-enylidene]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

316.20386 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.211136 181.7
[M+Na]+ 339.193078 186.0
[M-H]- 315.196584 182.3
[M+NH4]+ 334.237683 197.4
[M+K]+ 355.167018 179.7
[M+H-H2O]+ 299.201120 175.3
[M+HCOO]- 361.202061 200.9
[M+CH3COO]- 375.217711 205.2
[M+Na-2H]- 337.178526 177.8
[M]+ 316.20331142 183.6
[M]- 316.20440858 183.6
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