CID 101899457

T-2 toxin-3-sulfate

Structural Information

Molecular Formula
C24H34O12S
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)OS(=O)(=O)O)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C24H34O12S/c1-12(2)7-18(27)34-16-9-23(10-31-14(4)25)17(8-13(16)3)35-21-19(36-37(28,29)30)20(33-15(5)26)22(23,6)24(21)11-32-24/h8,12,16-17,19-21H,7,9-11H2,1-6H3,(H,28,29,30)/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1
InChIKey
WFZBJXJTJOGROY-QYWOHJEZSA-N
Compound name
[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-10-sulfooxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

546.1771 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.184376 209.7
[M+Na]+ 569.166318 213.7
[M-H]- 545.169824 213.8
[M+NH4]+ 564.210923 216.6
[M+K]+ 585.140258 217.9
[M+H-H2O]+ 529.174360 210.3
[M+HCOO]- 591.175301 209.2
[M+CH3COO]- 605.190951 245.1
[M+Na-2H]- 567.151766 214.9
[M]+ 546.17655142 226.8
[M]- 546.17764858 226.8
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.