CID 14009388

Iso-t-2 toxin

Structural Information

Molecular Formula
C24H34O9
SMILES
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)O)C)COC(=O)C
InChI
InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(31-15(5)26)20(28)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1
InChIKey
SBEUAAIAYCUUJR-QYWOHJEZSA-N
Compound name
[(1S,2R,4S,7R,9R,10R,11S,12S)-10-acetyloxy-2-(acetyloxymethyl)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

466.22028 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.22756 205.4
[M+Na]+ 489.20950 212.9
[M+NH4]+ 484.25410 213.9
[M+K]+ 505.18344 209.3
[M-H]- 465.21300 213.2
[M+Na-2H]- 487.19495 207.3
[M]+ 466.21973 210.0
[M]- 466.22083 210.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe