CID 5281912

Prostaglandin a1

Structural Information

Molecular Formula
C20H32O4
SMILES
CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O
InChI
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
InChIKey
BGKHCLZFGPIKKU-LDDQNKHRSA-N
Compound name
7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

213
References

1294
Patents

336.23007 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 187.3
[M+Na]+ 359.21929 193.2
[M+NH4]+ 354.26389 191.1
[M+K]+ 375.19323 189.4
[M-H]- 335.22279 184.8
[M+Na-2H]- 357.20474 185.7
[M]+ 336.22952 186.8
[M]- 336.23062 186.8
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