Taraxacolide 1-o-b-d-glucopyranoside (C21H32O9)

Structural Information

Molecular Formula

SMILES

CC1C2CCC3(C(CC(=O)C(C3C2OC1=O)C)OC4C(C(C(C(O4)CO)O)O)O)C

InChI

InChI=1S/C21H32O9/c1-8-10-4-5-21(3)13(6-11(23)9(2)14(21)18(10)30-19(8)27)29-20-17(26)16(25)15(24)12(7-22)28-20/h8-10,12-18,20,22,24-26H,4-7H2,1-3H3

InChIKey

ZNBJBJUEJZNPLD-UHFFFAOYSA-N

Compound name

3,5a,9-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione

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]+	429.211896	198.1
[M+Na]+	451.193838	202.6
[M-H]-	427.197344	201.4
[M+NH4]+	446.238443	208.8
[M+K]+	467.167778	201.7
[M+H-H2O]+	411.201880	194.1
[M+HCOO]-	473.202821	200.4
[M+CH3COO]-	487.218471	225.9
[M+Na-2H]-	449.179286	194.1
[M]+	428.20407142	195.8
[M]-	428.20516858	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.211896

198.1

[M+Na]+

451.193838

202.6

[M-H]-

427.197344

201.4

[M+NH4]+

446.238443

208.8

[M+K]+

467.167778

201.7

[M+H-H2O]+

411.201880

194.1

[M+HCOO]-

473.202821

200.4

[M+CH3COO]-

487.218471

225.9

[M+Na-2H]-

449.179286

194.1

[M]+

428.20407142

195.8

[M]-

428.20516858

195.8

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

Taraxacolide 1-o-b-d-glucopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe