PubChemLite - 11,13-dihydrotaraxinic acid glucosyl ester (C21H30O9)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	427.19628	195.6
[M+Na]+	449.17822	199.2
[M-H]-	425.18172	196.4
[M+NH4]+	444.22282	200.6
[M+K]+	465.15216	199.6
[M+H-H2O]+	409.18626	194.0
[M+HCOO]-	471.18720	201.9
[M+CH3COO]-	485.20285	217.9
[M+Na-2H]-	447.16367	189.7
[M]+	426.18845	192.2
[M]-	426.18955	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.19628

195.6

[M+Na]+

449.17822

199.2

[M-H]-

425.18172

196.4

[M+NH4]+

444.22282

200.6

[M+K]+

465.15216

199.6

[M+H-H2O]+

409.18626

194.0

[M+HCOO]-

471.18720

201.9

[M+CH3COO]-

485.20285

217.9

[M+Na-2H]-

447.16367

189.7

[M]+

426.18845

192.2

[M]-

426.18955

192.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

11,13-dihydrotaraxinic acid glucosyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe