CID 102515214

[(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

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 193.3
[M+Na]+ 463.15746 201.3
[M-H]- 439.16096 198.5
[M+NH4]+ 458.20206 204.4
[M+K]+ 479.13140 203.1
[M+H-H2O]+ 423.16550 192.3
[M+HCOO]- 485.16644 198.7
[M+CH3COO]- 499.18209 228.7
[M+Na-2H]- 461.14291 195.8
[M]+ 440.16769 205.1
[M]- 440.16879 205.1
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.