CID 5283257

12s-acetoxy-punaglandin 5

Structural Information

Molecular Formula
C27H37ClO9
SMILES
CC/C=C\C/C=C\C[C@]1(C=C(C(=O)[C@@H]1C[C@@H]([C@H](CCCC(=O)OC)OC(=O)C)OC(=O)C)Cl)OC(=O)C
InChI
InChI=1S/C27H37ClO9/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/h7-8,10-11,17,21,23-24H,6,9,12-16H2,1-5H3/b8-7-,11-10-/t21-,23-,24-,27+/m0/s1
InChIKey
FENNCULYSXFRFR-NMJPUUGUSA-N
Compound name
methyl (5S,6S)-5,6-diacetyloxy-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

540.2126 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.21988 226.4
[M+Na]+ 563.20182 239.3
[M-H]- 539.20532 230.9
[M+NH4]+ 558.24642 242.9
[M+K]+ 579.17576 234.5
[M+H-H2O]+ 523.20986 217.9
[M+HCOO]- 585.21080 235.0
[M+CH3COO]- 599.22645 245.0
[M+Na-2H]- 561.18727 218.5
[M]+ 540.21205 230.8
[M]- 540.21315 230.8
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.