CID 5283255

10s,11r-epoxy-punaglandin 4

Structural Information

Molecular Formula
C25H35ClO9
SMILES
CCCCC/C=C\C[C@]\1([C@@H]2[C@@](O2)(C(=O)/C1=C/[C@@H]([C@H](CCCC(=O)OC)OC(=O)C)OC(=O)C)Cl)O
InChI
InChI=1S/C25H35ClO9/c1-5-6-7-8-9-10-14-24(31)18(22(30)25(26)23(24)35-25)15-20(34-17(3)28)19(33-16(2)27)12-11-13-21(29)32-4/h9-10,15,19-20,23,31H,5-8,11-14H2,1-4H3/b10-9-,18-15-/t19-,20-,23+,24-,25-/m0/s1
InChIKey
HFXPAQIRUHKPTL-YPXOFSQSSA-N
Compound name
methyl (5S,6S,7E)-5,6-diacetyloxy-7-[(1S,4S,5R)-1-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]-2-oxo-6-oxabicyclo[3.1.0]hexan-3-ylidene]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.19696 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.20424 212.1
[M+Na]+ 537.18618 217.6
[M-H]- 513.18968 215.0
[M+NH4]+ 532.23078 219.6
[M+K]+ 553.16012 214.2
[M+H-H2O]+ 497.19422 211.3
[M+HCOO]- 559.19516 219.3
[M+CH3COO]- 573.21081 239.0
[M+Na-2H]- 535.17163 208.3
[M]+ 514.19641 228.0
[M]- 514.19751 228.0
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.