PubChemLite - Astringin (C20H22O9)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

PERPNFLGJXUDDW-CUYWLFDKSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-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	194.9
[M+Na]+	429.11559	204.8
[M+NH4]+	424.16019	197.4
[M+K]+	445.08953	202.7
[M-H]-	405.11909	196.6
[M+Na-2H]-	427.10104	195.7
[M]+	406.12582	196.3
[M]-	406.12692	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.13365

194.9

[M+Na]+

429.11559

204.8

[M+NH4]+

424.16019

197.4

[M+K]+

445.08953

202.7

[M-H]-

405.11909

196.6

[M+Na-2H]-

427.10104

195.7

[M]+

406.12582

196.3

[M]-

406.12692

196.3

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

Astringin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe