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

21091
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

literature stripe

Patent stripe

patents stripe