CID 102515214

7,8-dihydroxy-tas

Structural Information

Molecular Formula
C21H28O10
SMILES
CC1=CC2[C@]([C@@H]([C@@H]1O)O)([C@]3([C@@H]([C@H](C(C34CO4)O2)OC(=O)C)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C21H28O10/c1-9-6-13-20(7-27-10(2)22,16(26)14(9)25)19(5)17(30-12(4)24)15(29-11(3)23)18(31-13)21(19)8-28-21/h6,13-18,25-26H,7-8H2,1-5H3/t13?,14-,15-,16-,17-,18?,19-,20-,21?/m1/s1
InChIKey
URJKZBKWIWMEQI-VMGHNTLZSA-N
Compound name
[(1S,2R,3S,4R,10R,11S)-10,11-diacetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

440.16824 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.17552 197.5
[M+Na]+ 463.15746 205.3
[M+NH4]+ 458.20206 205.7
[M+K]+ 479.13140 202.5
[M-H]- 439.16096 204.8
[M+Na-2H]- 461.14291 199.3
[M]+ 440.16769 201.9
[M]- 440.16879 201.9
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

No patent data available for this compound.