CID 131751877

11,13-dihydrotaraxinic acid glucosyl ester

Structural Information

Molecular Formula
C21H30O9
SMILES
CC1[C@@H]2CC/C(=C\CC/C(=C/[C@H]2OC1=O)/C)/C(=O)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O)CO)O
InChI
InChI=1S/C21H30O9/c1-10-4-3-5-12(6-7-13-11(2)19(25)28-14(13)8-10)20(26)30-18-16(23)15(9-22)29-21(27)17(18)24/h5,8,11,13-18,21-24,27H,3-4,6-7,9H2,1-2H3/b10-8+,12-5+/t11?,13-,14+,15+,16+,17+,18-,21+/m0/s1
InChIKey
GHCVBVCIPFPICQ-RYCRGVOFSA-N
Compound name
[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] (3aS,6E,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

426.189 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.19628 195.6
[M+Na]+ 449.17822 201.5
[M+NH4]+ 444.22282 197.3
[M+K]+ 465.15216 202.7
[M-H]- 425.18172 196.7
[M+Na-2H]- 447.16367 191.5
[M]+ 426.18845 195.8
[M]- 426.18955 195.8
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.