CID 45359500

Zearalenone 4-sulfate

Structural Information

Molecular Formula
C18H22O8S
SMILES
CC1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)OS(=O)(=O)O)O)C(=O)O1
InChI
InChI=1S/C18H22O8S/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(26-27(22,23)24)11-16(20)17(13)18(21)25-12/h3,7,10-12,20H,2,4-6,8-9H2,1H3,(H,22,23,24)/b7-3+
InChIKey
GQAJNGUAQKYPCH-XVNBXDOJSA-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] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.10355 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.11083 184.1
[M+Na]+ 421.09277 190.1
[M-H]- 397.09627 185.1
[M+NH4]+ 416.13737 191.1
[M+K]+ 437.06671 189.1
[M+H-H2O]+ 381.10081 182.1
[M+HCOO]- 443.10175 192.4
[M+CH3COO]- 457.11740 206.6
[M+Na-2H]- 419.07822 185.4
[M]+ 398.10300 183.5
[M]- 398.10410 183.5
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.