CID 599328

Toxin t2 tetrol

Structural Information

Molecular Formula
C15H22O6
SMILES
CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)O)C)CO
InChI
InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3
InChIKey
ZAXZBJSXSOISTF-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

26
References

219
Patents

298.14163 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.14891 165.9
[M+Na]+ 321.13085 176.3
[M+NH4]+ 316.17545 177.7
[M+K]+ 337.10479 171.1
[M-H]- 297.13435 175.6
[M+Na-2H]- 319.11630 170.6
[M]+ 298.14108 171.7
[M]- 298.14218 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe