CID 14213485

4-acetylzearalenone

Structural Information

Molecular Formula
C20H24O6
SMILES
CC1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)OC(=O)C)O)C(=O)O1
InChI
InChI=1S/C20H24O6/c1-13-7-6-10-16(22)9-5-3-4-8-15-11-17(26-14(2)21)12-18(23)19(15)20(24)25-13/h4,8,11-13,23H,3,5-7,9-10H2,1-2H3/b8-4+
InChIKey
CTKJAUGEWDLMLQ-XBXARRHUSA-N
Compound name
[(12E)-18-hydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

360.1573 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16458 178.2
[M+Na]+ 383.14652 188.8
[M+NH4]+ 378.19112 182.6
[M+K]+ 399.12046 184.2
[M-H]- 359.15002 180.7
[M+Na-2H]- 381.13197 180.8
[M]+ 360.15675 179.8
[M]- 360.15785 179.8
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

patents stripe