PubChemLite - Hispidol-4'-o-beta-d-glucoside (C21H20O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)28-12-4-1-10(2-5-12)7-15-17(24)13-6-3-11(23)8-14(13)29-15/h1-8,16,18-23,25-27H,9H2/b15-7-/t16-,18-,19+,20-,21-/m1/s1

InChIKey

TZOWYMKOGOEJDC-MTUHIDJDSA-N

Compound name

(2Z)-6-hydroxy-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]-1-benzofuran-3-one

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]+	417.11800	193.2
[M+Na]+	439.09994	199.2
[M-H]-	415.10344	199.3
[M+NH4]+	434.14454	200.1
[M+K]+	455.07388	197.2
[M+H-H2O]+	399.10798	186.3
[M+HCOO]-	461.10892	203.4
[M+CH3COO]-	475.12457	216.8
[M+Na-2H]-	437.08539	191.5
[M]+	416.11017	193.3
[M]-	416.11127	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.11800

193.2

[M+Na]+

439.09994

199.2

[M-H]-

415.10344

199.3

[M+NH4]+

434.14454

200.1

[M+K]+

455.07388

197.2

[M+H-H2O]+

399.10798

186.3

[M+HCOO]-

461.10892

203.4

[M+CH3COO]-

475.12457

216.8

[M+Na-2H]-

437.08539

191.5

[M]+

416.11017

193.3

[M]-

416.11127

193.3

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

Hispidol-4'-o-beta-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe