CID 9904331

T-2 tetraol

Structural Information

Molecular Formula
C15H22O6
SMILES
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)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/t8-,9+,10+,11+,12+,13+,14+,15-/m0/s1
InChIKey
ZAXZBJSXSOISTF-LYFQSNBGSA-N
Compound name
(1S,2R,4S,7R,9R,10R,11S,12S)-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

257
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 162.5
[M+Na]+ 321.13085 172.8
[M-H]- 297.13435 166.4
[M+NH4]+ 316.17545 178.6
[M+K]+ 337.10479 171.6
[M+H-H2O]+ 281.13889 160.8
[M+HCOO]- 343.13983 169.4
[M+CH3COO]- 357.15548 173.2
[M+Na-2H]- 319.11630 169.0
[M]+ 298.14108 166.9
[M]- 298.14218 166.9
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.