PubChemLite - Diffusoside b (C19H28O11)

Structural Information

Molecular Formula

SMILES

CCO[C@@H]1C=C([C@H]2[C@@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)CO

InChI

InChI=1S/C19H28O11/c1-3-27-10-4-8(5-20)12-13(10)9(17(25)26-2)7-28-18(12)30-19-16(24)15(23)14(22)11(6-21)29-19/h4,7,10-16,18-24H,3,5-6H2,1-2H3/t10-,11-,12+,13-,14-,15+,16-,18+,19+/m1/s1

InChIKey

WGNXATPUZSSFNF-IKDKQQDTSA-N

Compound name

methyl (1S,4aR,5R,7aR)-5-ethoxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-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]+	433.17043	194.9
[M+Na]+	455.15237	198.3
[M-H]-	431.15587	196.9
[M+NH4]+	450.19697	201.4
[M+K]+	471.12631	199.7
[M+H-H2O]+	415.16041	189.2
[M+HCOO]-	477.16135	202.1
[M+CH3COO]-	491.17700	221.4
[M+Na-2H]-	453.13782	191.4
[M]+	432.16260	198.6
[M]-	432.16370	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.17043

194.9

[M+Na]+

455.15237

198.3

[M-H]-

431.15587

196.9

[M+NH4]+

450.19697

201.4

[M+K]+

471.12631

199.7

[M+H-H2O]+

415.16041

189.2

[M+HCOO]-

477.16135

202.1

[M+CH3COO]-

491.17700

221.4

[M+Na-2H]-

453.13782

191.4

[M]+

432.16260

198.6

[M]-

432.16370

198.6

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

Diffusoside b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe