CID 146922

Dihydronivalenol

Structural Information

Molecular Formula
C15H22O7
SMILES
C[C@H]1C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO
InChI
InChI=1S/C15H22O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h6-7,9-12,16,18-20H,3-5H2,1-2H3/t6-,7+,9+,10+,11+,12+,13+,14+,15-/m0/s1
InChIKey
VDMKMSCUVWHDAH-RBXVCTJTSA-N
Compound name
(1S,2R,3S,5S,7R,9R,10R,11S,12S)-3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

314.13657 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.14385 168.8
[M+Na]+ 337.12579 178.2
[M+NH4]+ 332.17039 179.7
[M+K]+ 353.09973 173.9
[M-H]- 313.12929 177.7
[M+Na-2H]- 335.11124 172.1
[M]+ 314.13602 174.1
[M]- 314.13712 174.1
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

patents stripe