CID 5275919

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

Structural Information

Molecular Formula
C22H30O7
SMILES
C[C@@H]1CCCC(CCCCCC2=C(C(=CC(=C2)OC(=O)C)OC(=O)C)C(=O)O1)O
InChI
InChI=1S/C22H30O7/c1-14-8-7-11-18(25)10-6-4-5-9-17-12-19(28-15(2)23)13-20(29-16(3)24)21(17)22(26)27-14/h12-14,18,25H,4-11H2,1-3H3/t14-,18?/m1/s1
InChIKey
KNZMDOBPHXUKAL-IKJXHCRLSA-N
Compound name
[(4R)-18-acetyloxy-8-hydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.19916 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.20644 192.7
[M+Na]+ 429.18838 196.3
[M-H]- 405.19188 194.2
[M+NH4]+ 424.23298 199.6
[M+K]+ 445.16232 196.5
[M+H-H2O]+ 389.19642 189.6
[M+HCOO]- 451.19736 203.7
[M+CH3COO]- 465.21301 215.7
[M+Na-2H]- 427.17383 189.2
[M]+ 406.19861 189.8
[M]- 406.19971 189.8
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.