CID 5278554

[(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-methylpropanoate

Structural Information

Molecular Formula
C25H42O6
SMILES
C[C@@H]1CCC2C1C3C(C3(C)C)CC[C@@]2(C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C)O)O)OC(=O)C(C)C
InChI
InChI=1S/C25H42O6/c1-12(2)22(28)30-21-20(27)19(26)14(4)29-23(21)31-25(7)11-10-16-18(24(16,5)6)17-13(3)8-9-15(17)25/h12-21,23,26-27H,8-11H2,1-7H3/t13-,14-,15?,16?,17?,18?,19+,20+,21-,23+,25-/m1/s1
InChIKey
KYBCKZPKDGOQLN-HKEUNLJUSA-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-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.29813 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.30541 193.4
[M+Na]+ 461.28735 197.7
[M-H]- 437.29085 200.0
[M+NH4]+ 456.33195 203.2
[M+K]+ 477.26129 198.7
[M+H-H2O]+ 421.29539 191.3
[M+HCOO]- 483.29633 198.1
[M+CH3COO]- 497.31198 232.5
[M+Na-2H]- 459.27280 188.9
[M]+ 438.29758 194.7
[M]- 438.29868 194.7
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.