CID 5275920

[(11r)-7,15-diacetoxy-11-methyl-13-oxo-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-17-yl] acetate

Structural Information

Molecular Formula
C24H32O8
SMILES
C[C@@H]1CCCC(CCCCCC2=C(C(=CC(=C2)OC(=O)C)OC(=O)C)C(=O)O1)OC(=O)C
InChI
InChI=1S/C24H32O8/c1-15-9-8-12-20(30-16(2)25)11-7-5-6-10-19-13-21(31-17(3)26)14-22(32-18(4)27)23(19)24(28)29-15/h13-15,20H,5-12H2,1-4H3/t15-,20?/m1/s1
InChIKey
NPWWUEOTIRYYRE-IWPPFLRJSA-N
Compound name
[(4R)-16,18-diacetyloxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.20972 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.21700 200.9
[M+Na]+ 471.19894 203.8
[M-H]- 447.20244 203.5
[M+NH4]+ 466.24354 206.5
[M+K]+ 487.17288 205.2
[M+H-H2O]+ 431.20698 197.4
[M+HCOO]- 493.20792 212.1
[M+CH3COO]- 507.22357 225.6
[M+Na-2H]- 469.18439 196.2
[M]+ 448.20917 200.6
[M]- 448.21027 200.6
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.