PubChemLite - (2s,3r,4s,5s,6r)-2-[2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (C20H22O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C=CC2=C(C(=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/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/t15-,16-,17+,18-,20+/m1/s1

InChIKey

JAYVHSBYKLLDJC-NUABRCLCSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-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.

(2s,3r,4s,5s,6r)-2-[2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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