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]+ 547.18438 209.7
[M+Na]+ 569.16632 213.7
[M-H]- 545.16982 213.8
[M+NH4]+ 564.21092 216.6
[M+K]+ 585.14026 217.9
[M+H-H2O]+ 529.17436 210.3
[M+HCOO]- 591.17530 209.2
[M+CH3COO]- 605.19095 245.1
[M+Na-2H]- 567.15177 214.9
[M]+ 546.17655 226.8
[M]- 546.17765 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.