CID 92043653

3-acetyl deoxynivalenol

Structural Information

Molecular Formula
C17H22O6
SMILES
CC1=C[C@H]2[C@@]([C@H](C1=O)O)([C@@]3(C[C@@H]([C@@H](C34CO4)O2)C(=O)C)C)CO
InChI
InChI=1S/C17H22O6/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(9(2)19)14(23-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11+,13+,14+,15+,16+,17?/m1/s1
InChIKey
FDFUQQXMFSXXNZ-JXQCICIUSA-N
Compound name
(1S,2S,3R,7S,9S,10S)-10-acetyl-3-hydroxy-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
1
Annotation Hits

0
References

0
Patents

322.14163 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.14891 169.5
[M+Na]+ 345.13085 179.8
[M-H]- 321.13435 175.6
[M+NH4]+ 340.17545 185.5
[M+K]+ 361.10479 179.1
[M+H-H2O]+ 305.13889 167.3
[M+HCOO]- 367.13983 177.8
[M+CH3COO]- 381.15548 207.7
[M+Na-2H]- 343.11630 174.4
[M]+ 322.14108 175.6
[M]- 322.14218 175.6
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.