CID 165362900

T-2 toxin-3-alpha-glucose

Structural Information

Molecular Formula
C33H50O11
SMILES
C[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1C)O[C@H]2[C@@H]3[C@@]4(CO4)[C@]([C@@H]2OC(=O)C)([C@]5(C[C@@H](C(=C[C@H]5O3)C)OC(=O)CC(C)C)COC(=O)C)C)CO)C
InChI
InChI=1S/C33H50O11/c1-16(2)10-26(37)41-23-12-32(14-38-21(7)35)25(11-17(23)3)43-29-27(28(40-22(8)36)31(32,9)33(29)15-39-33)44-30-20(6)18(4)19(5)24(13-34)42-30/h11,16,18-20,23-25,27-30,34H,10,12-15H2,1-9H3/t18-,19-,20+,23-,24+,25+,27+,28+,29+,30+,31+,32+,33-/m0/s1
InChIKey
MXSSBGIJQSMKKD-PKGRNIINSA-N
Compound name
[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-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
2
Annotation Hits

0
References

0
Patents

622.3353 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.34258 235.2
[M+Na]+ 645.32452 238.6
[M-H]- 621.32802 242.9
[M+NH4]+ 640.36912 238.3
[M+K]+ 661.29846 242.9
[M+H-H2O]+ 605.33256 233.3
[M+HCOO]- 667.33350 233.2
[M+CH3COO]- 681.34915 268.4
[M+Na-2H]- 643.30997 231.1
[M]+ 622.33475 248.5
[M]- 622.33585 248.5
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.