CID 40024

Deoxynivalenol

Structural Information

Molecular Formula
C15H20O6
SMILES
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO
InChI
InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1
InChIKey
LINOMUASTDIRTM-QGRHZQQGSA-N
Compound name
(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2837
References

8700
Patents

296.12598 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13326 162.3
[M+Na]+ 319.11520 173.1
[M-H]- 295.11870 167.5
[M+NH4]+ 314.15980 178.9
[M+K]+ 335.08914 172.1
[M+H-H2O]+ 279.12324 160.2
[M+HCOO]- 341.12418 170.7
[M+CH3COO]- 355.13983 173.5
[M+Na-2H]- 317.10065 168.9
[M]+ 296.12543 167.5
[M]- 296.12653 167.5
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.