CID 5278553

[(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] (e)-3-methylpent-2-enoate

Structural Information

Molecular Formula
C27H44O6
SMILES
CC/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)/C
InChI
InChI=1S/C27H44O6/c1-8-14(2)13-19(28)32-24-23(30)22(29)16(4)31-25(24)33-27(7)12-11-18-21(26(18,5)6)20-15(3)9-10-17(20)27/h13,15-18,20-25,29-30H,8-12H2,1-7H3/b14-13+/t15-,16-,17?,18?,20?,21?,22+,23+,24-,25+,27-/m1/s1
InChIKey
UQUYXFBISSCISA-BSABPKQASA-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] (E)-3-methylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.31378 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.32106 200.7
[M+Na]+ 487.30300 204.4
[M-H]- 463.30650 206.9
[M+NH4]+ 482.34760 209.5
[M+K]+ 503.27694 204.6
[M+H-H2O]+ 447.31104 198.4
[M+HCOO]- 509.31198 204.9
[M+CH3COO]- 523.32763 236.5
[M+Na-2H]- 485.28845 195.2
[M]+ 464.31323 201.8
[M]- 464.31433 201.8
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.