CID 5283091

18-acetoxy-pgf2alpha-11-acetate methyl ester

Structural Information

Molecular Formula
C25H40O8
SMILES
CCC(CC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)OC)O)OC(=O)C)O)OC(=O)C
InChI
InChI=1S/C25H40O8/c1-5-20(32-17(2)26)14-12-19(28)13-15-22-21(23(29)16-24(22)33-18(3)27)10-8-6-7-9-11-25(30)31-4/h6,8,13,15,19-24,28-29H,5,7,9-12,14,16H2,1-4H3/b8-6-,15-13+/t19-,20?,21+,22+,23-,24+/m0/s1
InChIKey
DILYBEDJTMAIIY-IJALTSKHSA-N
Compound name
methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-6-acetyloxy-3-hydroxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.2723 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.27958 216.4
[M+Na]+ 491.26152 216.3
[M-H]- 467.26502 216.0
[M+NH4]+ 486.30612 224.3
[M+K]+ 507.23546 214.2
[M+H-H2O]+ 451.26956 210.0
[M+HCOO]- 513.27050 224.1
[M+CH3COO]- 527.28615 231.9
[M+Na-2H]- 489.24697 204.8
[M]+ 468.27175 215.7
[M]- 468.27285 215.7
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

No patent data available for this compound.