CID 5283247

12r-acetoxy-punaglandin 3

Structural Information

Molecular Formula
C27H35ClO9
SMILES
CC/C=C\C/C=C\C[C@]\1(C=C(C(=O)/C1=C/[C@@H]([C@H](CCCC(=O)OC)OC(=O)C)OC(=O)C)Cl)OC(=O)C
InChI
InChI=1S/C27H35ClO9/c1-6-7-8-9-10-11-15-27(37-20(4)31)17-22(28)26(33)21(27)16-24(36-19(3)30)23(35-18(2)29)13-12-14-25(32)34-5/h7-8,10-11,16-17,23-24H,6,9,12-15H2,1-5H3/b8-7-,11-10-,21-16-/t23-,24-,27+/m0/s1
InChIKey
OPEISPBBJXUHDT-WHRWPGLXSA-N
Compound name
methyl (5S,6S,7E)-5,6-diacetyloxy-7-[(2R)-2-acetyloxy-4-chloro-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.19696 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.20424 225.0
[M+Na]+ 561.18618 238.5
[M-H]- 537.18968 230.4
[M+NH4]+ 556.23078 241.9
[M+K]+ 577.16012 233.2
[M+H-H2O]+ 521.19422 216.6
[M+HCOO]- 583.19516 234.5
[M+CH3COO]- 597.21081 243.7
[M+Na-2H]- 559.17163 217.6
[M]+ 538.19641 229.2
[M]- 538.19751 229.2
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.