CID 5283243

12s-acetoxy-punaglandin 1

Structural Information

Molecular Formula
C29H39ClO11
SMILES
CC/C=C\C/C=C\C[C@]1(C=C(C(=O)[C@@H]1[C@H]([C@@H]([C@H](CCCC(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)Cl)OC(=O)C
InChI
InChI=1S/C29H39ClO11/c1-7-8-9-10-11-12-16-29(41-21(5)34)17-22(30)26(36)25(29)28(40-20(4)33)27(39-19(3)32)23(38-18(2)31)14-13-15-24(35)37-6/h8-9,11-12,17,23,25,27-28H,7,10,13-16H2,1-6H3/b9-8-,12-11-/t23-,25+,27+,28+,29+/m0/s1
InChIKey
WSNKKWSUXVPBMX-QIOHZNKMSA-N
Compound name
methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-2-acetyloxy-4-chloro-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.2181 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.22538 239.7
[M+Na]+ 621.20732 252.6
[M-H]- 597.21082 248.2
[M+NH4]+ 616.25192 260.8
[M+K]+ 637.18126 249.1
[M+H-H2O]+ 581.21536 247.3
[M+HCOO]- 643.21630 243.4
[M+CH3COO]- 657.23195 254.9
[M+Na-2H]- 619.19277 231.6
[M]+ 598.21755 245.1
[M]- 598.21865 245.1
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.