CID 118713851

Chembl3331568

Structural Information

Molecular Formula
C24H36O8
SMILES
CCC(=O)CC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C24H36O8/c1-4-18(27)11-12-19(31-16(2)25)13-14-21-20(9-7-5-6-8-10-24(29)30)22(28)15-23(21)32-17(3)26/h5,7,13-14,19-23,28H,4,6,8-12,15H2,1-3H3,(H,29,30)/b7-5-,14-13+/t19-,20+,21+,22-,23+/m0/s1
InChIKey
CPIJHEBONZDQHV-YPHBWWPFSA-N
Compound name
(Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxy-6-oxooct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.24103 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.24831 210.0
[M+Na]+ 475.23025 210.6
[M-H]- 451.23375 210.5
[M+NH4]+ 470.27485 218.2
[M+K]+ 491.20419 208.0
[M+H-H2O]+ 435.23829 203.8
[M+HCOO]- 497.23923 218.8
[M+CH3COO]- 511.25488 229.0
[M+Na-2H]- 473.21570 199.0
[M]+ 452.24048 214.5
[M]- 452.24158 214.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.