CID 122378488

T-2 toxin-3-beta-glucose

Structural Information

Molecular Formula
C30H44O14
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)CO)O)O)O)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C30H44O14/c1-13(2)7-20(34)41-17-9-29(11-38-15(4)32)19(8-14(17)3)43-26-24(25(40-16(5)33)28(29,6)30(26)12-39-30)44-27-23(37)22(36)21(35)18(10-31)42-27/h8,13,17-19,21-27,31,35-37H,7,9-12H2,1-6H3/t17-,18+,19+,21+,22-,23+,24+,25+,26+,27-,28+,29+,30-/m0/s1
InChIKey
WHFQULYAKIACNZ-AOSYTODVSA-N
Compound name
[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[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

1
Patents

628.27313 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.28041 219.9
[M+Na]+ 651.26235 223.1
[M-H]- 627.26585 219.0
[M+NH4]+ 646.30695 221.5
[M+K]+ 667.23629 218.0
[M+H-H2O]+ 611.27039 210.0
[M+HCOO]- 673.27133 223.9
[M+CH3COO]- 687.28698 263.2
[M+Na-2H]- 649.24780 242.6
[M]+ 628.27258 226.6
[M]- 628.27368 226.6
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

patents stripe