CID 5278555

[(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] (z)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C26H42O6
SMILES
C/C=C(/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/C26H42O6/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/h8,14-22,24,27-28H,9-12H2,1-7H3/b13-8-/t14-,15-,16?,17?,18?,19?,20+,21+,22-,24+,26-/m1/s1
InChIKey
ZJDFOCVQLXHEEJ-GPGLOJSUSA-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] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.29813 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.30541 196.8
[M+Na]+ 473.28735 201.0
[M-H]- 449.29085 203.2
[M+NH4]+ 468.33195 206.2
[M+K]+ 489.26129 201.3
[M+H-H2O]+ 433.29539 194.7
[M+HCOO]- 495.29633 201.4
[M+CH3COO]- 509.31198 234.0
[M+Na-2H]- 471.27280 191.8
[M]+ 450.29758 197.7
[M]- 450.29868 197.7
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.