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

1
Patents

360.1573 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.164576 180.4
[M+Na]+ 383.146518 186.3
[M-H]- 359.150024 182.7
[M+NH4]+ 378.191123 189.4
[M+K]+ 399.120458 185.4
[M+H-H2O]+ 343.154560 177.4
[M+HCOO]- 405.155501 194.4
[M+CH3COO]- 419.171151 206.7
[M+Na-2H]- 381.131966 179.7
[M]+ 360.15675142 177.4
[M]- 360.15784858 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