CID 165362852

Ht-2 toxin-3-glucose

Structural Information

Molecular Formula
C28H42O13
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)O)C)COC(=O)C
InChI
InChI=1S/C28H42O13/c1-12(2)6-18(31)38-15-8-27(10-36-14(4)30)17(7-13(15)3)40-24-22(23(35)26(27,5)28(24)11-37-28)41-25-21(34)20(33)19(32)16(9-29)39-25/h7,12,15-17,19-25,29,32-35H,6,8-11H2,1-5H3/t15-,16+,17+,19+,20-,21+,22+,23+,24+,25-,26+,27+,28-/m0/s1
InChIKey
BADZYONHTIISJO-HRCHIXSNSA-N
Compound name
[(1S,2R,4S,7R,9R,10R,11S,12S)-2-(acetyloxymethyl)-11-hydroxy-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

0
Patents

586.2625 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.26978 213.6
[M+Na]+ 609.25172 217.2
[M-H]- 585.25522 211.6
[M+NH4]+ 604.29632 215.1
[M+K]+ 625.22566 213.2
[M+H-H2O]+ 569.25976 204.0
[M+HCOO]- 631.26070 217.6
[M+CH3COO]- 645.27635 254.2
[M+Na-2H]- 607.23717 235.8
[M]+ 586.26195 218.8
[M]- 586.26305 218.8
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.