Qve 4'-o-beta-d-glucoside (C21H20O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1O/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/C21H20O10/c22-8-15-18(25)19(26)20(27)21(31-15)29-12-4-2-11(3-5-12)28-9-16-17(24)13-6-1-10(23)7-14(13)30-16/h1-7,9,15,18-23,25-27H,8H2/b16-9-/t15-,18-,19+,20-,21-/m1/s1

InChIKey

OIZZVOLGZMHZEV-AXJSTMCESA-N

Compound name

(2Z)-6-hydroxy-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]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]+	433.112926	194.6
[M+Na]+	455.094868	200.2
[M-H]-	431.098374	200.7
[M+NH4]+	450.139473	200.7
[M+K]+	471.068808	199.2
[M+H-H2O]+	415.102910	187.5
[M+HCOO]-	477.103851	205.0
[M+CH3COO]-	491.119501	219.4
[M+Na-2H]-	453.080316	193.4
[M]+	432.10510142	196.2
[M]-	432.10619858	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.112926

194.6

[M+Na]+

455.094868

200.2

[M-H]-

431.098374

200.7

[M+NH4]+

450.139473

200.7

[M+K]+

471.068808

199.2

[M+H-H2O]+

415.102910

187.5

[M+HCOO]-

477.103851

205.0

[M+CH3COO]-

491.119501

219.4

[M+Na-2H]-

453.080316

193.4

[M]+

432.10510142

196.2

[M]-

432.10619858

196.2

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

Qve 4'-o-beta-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe