CID 132282630

9-oxo-15s-hydroxy-prosta-10,13e-dien-1-oic acid, ethyl ester

Structural Information

Molecular Formula
C22H36O4
SMILES
CCCCCC(/C=C/[C@H]1C=CC(=O)C1CCCCCCC(=O)OCC)O
InChI
InChI=1S/C22H36O4/c1-3-5-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-7-10-13-22(25)26-4-2/h14-20,23H,3-13H2,1-2H3/b16-14+/t18-,19?,20?/m0/s1
InChIKey
STQVEMJKKQYNQQ-GDZZQVLBSA-N
Compound name
ethyl 7-[(2S)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.26135 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.268626 196.6
[M+Na]+ 387.250568 199.0
[M-H]- 363.254074 196.8
[M+NH4]+ 382.295173 210.3
[M+K]+ 403.224508 194.6
[M+H-H2O]+ 347.258610 189.6
[M+HCOO]- 409.259551 213.9
[M+CH3COO]- 423.275201 216.2
[M+Na-2H]- 385.236016 190.6
[M]+ 364.26080142 201.6
[M]- 364.26189858 201.6
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

No patent data available for this compound.