CID 10382483

15-acetyldeoxynivalenol

Structural Information

Molecular Formula
C17H22O7
SMILES
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)COC(=O)C
InChI
InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1
InChIKey
IDGRYIRJIFKTAN-HTJQZXIKSA-N
Compound name
[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

123
References

771
Patents

338.13657 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14385 172.6
[M+Na]+ 361.12579 182.7
[M-H]- 337.12929 178.6
[M+NH4]+ 356.17039 188.0
[M+K]+ 377.09973 182.7
[M+H-H2O]+ 321.13383 170.5
[M+HCOO]- 383.13477 181.0
[M+CH3COO]- 397.15042 209.3
[M+Na-2H]- 359.11124 177.9
[M]+ 338.13602 180.2
[M]- 338.13712 180.2
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.