CID 5278550

[(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] acetate

Structural Information

Molecular Formula
C23H38O6
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
InChI
InChI=1S/C23H38O6/c1-11-7-8-14-16(11)17-15(22(17,4)5)9-10-23(14,6)29-21-20(28-13(3)24)19(26)18(25)12(2)27-21/h11-12,14-21,25-26H,7-10H2,1-6H3/t11-,12-,14?,15?,16?,17?,18+,19+,20-,21+,23-/m1/s1
InChIKey
DBBCQBMDBQFIDJ-XYOYYLBESA-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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.26685 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.27413 187.5
[M+Na]+ 433.25607 192.8
[M-H]- 409.25957 194.4
[M+NH4]+ 428.30067 198.4
[M+K]+ 449.23001 193.5
[M+H-H2O]+ 393.26411 185.1
[M+HCOO]- 455.26505 193.6
[M+CH3COO]- 469.28070 226.4
[M+Na-2H]- 431.24152 184.6
[M]+ 410.26630 188.6
[M]- 410.26740 188.6
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.