CID 5283245

12s-acetoxy-punaglandin 2

Structural Information

Molecular Formula
C29H41ClO11
SMILES
CCCCC/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/C29H41ClO11/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/h11-12,17,23,25,27-28H,7-10,13-16H2,1-6H3/b12-11-/t23-,25+,27+,28+,29+/m0/s1
InChIKey
QCXWMBWSNWERAP-OSOZVZRNSA-N
Compound name
methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.23376 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.24104 241.1
[M+Na]+ 623.22298 253.4
[M-H]- 599.22648 248.7
[M+NH4]+ 618.26758 261.8
[M+K]+ 639.19692 250.3
[M+H-H2O]+ 583.23102 248.5
[M+HCOO]- 645.23196 243.8
[M+CH3COO]- 659.24761 256.1
[M+Na-2H]- 621.20843 232.5
[M]+ 600.23321 246.7
[M]- 600.23431 246.7
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.