CID 6438554

Prostaglandin i2 methyl ester

Structural Information

Molecular Formula
C21H34O5
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C\CCCC(=O)OC)/O2)O)O
InChI
InChI=1S/C21H34O5/c1-3-4-5-8-15(22)11-12-17-18-13-16(26-20(18)14-19(17)23)9-6-7-10-21(24)25-2/h9,11-12,15,17-20,22-23H,3-8,10,13-14H2,1-2H3/b12-11+,16-9+/t15-,17+,18+,19+,20-/m0/s1
InChIKey
HEPKWABQTOCTFQ-CXTOUWENSA-N
Compound name
methyl (5E)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

82
Patents

366.24063 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24791 193.5
[M+Na]+ 389.22985 197.4
[M+NH4]+ 384.27445 197.3
[M+K]+ 405.20379 196.8
[M-H]- 365.23335 191.7
[M+Na-2H]- 387.21530 188.5
[M]+ 366.24008 192.8
[M]- 366.24118 192.8
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