CID 5278551

[(2s,3r,4s,5r,6r)-4,5-dihydroxy-6-methyl-2-[[(4r,7r)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1ah-cyclopropa[e]azulen-4-yl]oxy]tetrahydropyran-3-yl] 2-methylbutanoate

Structural Information

Molecular Formula
C26H44O6
SMILES
CCC(C)C(=O)O[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@]2(CCC3C(C3(C)C)C4C2CC[C@H]4C)C)C)O)O
InChI
InChI=1S/C26H44O6/c1-8-13(2)23(29)31-22-21(28)20(27)15(4)30-24(22)32-26(7)12-11-17-19(25(17,5)6)18-14(3)9-10-16(18)26/h13-22,24,27-28H,8-12H2,1-7H3/t13?,14-,15-,16?,17?,18?,19?,20+,21+,22-,24+,26-/m1/s1
InChIKey
WSKBKHXYHUTYKP-ULJZOBTESA-N
Compound name
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[[(4R,7R)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]oxan-3-yl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.31378 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.32106 197.3
[M+Na]+ 475.30300 201.1
[M-H]- 451.30650 203.6
[M+NH4]+ 470.34760 206.6
[M+K]+ 491.27694 202.0
[M+H-H2O]+ 435.31104 195.1
[M+HCOO]- 497.31198 201.7
[M+CH3COO]- 511.32763 235.1
[M+Na-2H]- 473.28845 192.3
[M]+ 452.31323 198.9
[M]- 452.31433 198.9
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.