CID 102515111

Insariotoxin

Structural Information

Molecular Formula
C24H34O9
SMILES
CC1=CC2[C@](C[C@@H]1OC(=O)CC(C)C)(C3([C@@H]([C@H](C(C34CO4)O2)O)OC(=O)C)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(28)20(31-15(5)26)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
BXFOFFBJRFZBQZ-FFAXHEMHSA-N
Compound name
[(2R,4S,10R,11S)-11-acetyloxy-2-(acetyloxymethyl)-10-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
8
Annotation Hits

1503
References

26137
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 203.4
[M+Na]+ 489.20950 209.7
[M-H]- 465.21300 209.1
[M+NH4]+ 484.25410 213.9
[M+K]+ 505.18344 211.7
[M+H-H2O]+ 449.21754 201.7
[M+HCOO]- 511.21848 208.4
[M+CH3COO]- 525.23413 236.0
[M+Na-2H]- 487.19495 203.8
[M]+ 466.21973 215.1
[M]- 466.22083 215.1
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

No patent data available for this compound.