PubChemLite - 94356-26-0 (C20H22O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

InChI

InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-7-10(3-4-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1

InChIKey

UMGCIIXWEFTPOC-CUYWLFDKSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	407.13365	193.3
[M+Na]+	429.11559	198.2
[M-H]-	405.11909	195.1
[M+NH4]+	424.16019	197.9
[M+K]+	445.08953	195.1
[M+H-H2O]+	389.12363	184.9
[M+HCOO]-	451.12457	202.5
[M+CH3COO]-	465.14022	212.1
[M+Na-2H]-	427.10104	190.5
[M]+	406.12582	191.3
[M]-	406.12692	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.13365

193.3

[M+Na]+

429.11559

198.2

[M-H]-

405.11909

195.1

[M+NH4]+

424.16019

197.9

[M+K]+

445.08953

195.1

[M+H-H2O]+

389.12363

184.9

[M+HCOO]-

451.12457

202.5

[M+CH3COO]-

465.14022

212.1

[M+Na-2H]-

427.10104

190.5

[M]+

406.12582

191.3

[M]-

406.12692

191.3

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

94356-26-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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