CID 71592163

[(3r,3ar,4r,6z,9r,10z,11as)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3h-cyclodeca[b]furan-4-yl] (e)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C20H28O6
SMILES
C/C=C(\C)/C(=O)O[C@@H]1C/C(=C/C[C@H](/C=C(\[C@@H]2[C@@H]1[C@H](C(=O)O2)C)/C)O)/CO
InChI
InChI=1S/C20H28O6/c1-5-11(2)19(23)25-16-9-14(10-21)6-7-15(22)8-12(3)18-17(16)13(4)20(24)26-18/h5-6,8,13,15-18,21-22H,7,9-10H2,1-4H3/b11-5+,12-8-,14-6-/t13-,15-,16-,17-,18-/m1/s1
InChIKey
LSUBJHWCFGWJRL-CRNJKHTHSA-N
Compound name
[(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.1886 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.19588 183.5
[M+Na]+ 387.17782 189.3
[M-H]- 363.18132 183.4
[M+NH4]+ 382.22242 194.4
[M+K]+ 403.15176 187.8
[M+H-H2O]+ 347.18586 182.2
[M+HCOO]- 409.18680 196.0
[M+CH3COO]- 423.20245 210.2
[M+Na-2H]- 385.16327 178.1
[M]+ 364.18805 182.6
[M]- 364.18915 182.6
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.