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 180.4
[M+Na]+ 383.14652 186.3
[M-H]- 359.15002 182.7
[M+NH4]+ 378.19112 189.4
[M+K]+ 399.12046 185.4
[M+H-H2O]+ 343.15456 177.4
[M+HCOO]- 405.15550 194.4
[M+CH3COO]- 419.17115 206.7
[M+Na-2H]- 381.13197 179.7
[M]+ 360.15675 177.4
[M]- 360.15785 177.4
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