CID 5281576

Zearalenone

Structural Information

Molecular Formula
C18H22O5
SMILES
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
InChI
InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
InChIKey
MBMQEIFVQACCCH-QBODLPLBSA-N
Compound name
(4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2795
References

21773
Patents

318.14673 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15401 171.1
[M+Na]+ 341.13595 177.5
[M-H]- 317.13945 172.3
[M+NH4]+ 336.18055 181.4
[M+K]+ 357.10989 175.6
[M+H-H2O]+ 301.14399 168.6
[M+HCOO]- 363.14493 184.9
[M+CH3COO]- 377.16058 196.6
[M+Na-2H]- 339.12140 171.8
[M]+ 318.14618 165.6
[M]- 318.14728 165.6
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

No patent data available for this compound.