CID 165362902

T-2 toxin glucuronide

Structural Information

Molecular Formula
C30H42O15
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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C30H42O15/c1-12(2)7-18(33)42-16-9-29(10-39-14(4)31)17(8-13(16)3)43-25-23(24(41-15(5)32)28(29,6)30(25)11-40-30)45-27-21(36)19(34)20(35)22(44-27)26(37)38/h8,12,16-17,19-25,27,34-36H,7,9-11H2,1-6H3,(H,37,38)/t16-,17+,19-,20-,21+,22-,23+,24+,25+,27-,28+,29+,30-/m0/s1
InChIKey
PGCYSYUZXXMCEY-YYKCUTLBSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

642.2524 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.25968 220.6
[M+Na]+ 665.24162 223.2
[M-H]- 641.24512 220.5
[M+NH4]+ 660.28622 222.3
[M+K]+ 681.21556 217.9
[M+H-H2O]+ 625.24966 210.5
[M+HCOO]- 687.25060 224.6
[M+CH3COO]- 701.26625 266.2
[M+Na-2H]- 663.22707 243.7
[M]+ 642.25185 228.6
[M]- 642.25295 228.6
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.