PubChemLite - Chembl476674 (C20H22O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=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

InChI

InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1-/t16-,17-,18+,19-,20-/m1/s1

InChIKey

RUOKEYJFAJITAG-BUFXCDORSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[4-[(Z)-2-(3,5-dihydroxyphenyl)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]+	391.13875	190.2
[M+Na]+	413.12069	195.2
[M-H]-	389.12419	193.0
[M+NH4]+	408.16529	196.1
[M+K]+	429.09463	191.7
[M+H-H2O]+	373.12873	181.8
[M+HCOO]-	435.12967	200.9
[M+CH3COO]-	449.14532	209.7
[M+Na-2H]-	411.10614	188.4
[M]+	390.13092	188.0
[M]-	390.13202	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.13875

190.2

[M+Na]+

413.12069

195.2

[M-H]-

389.12419

193.0

[M+NH4]+

408.16529

196.1

[M+K]+

429.09463

191.7

[M+H-H2O]+

373.12873

181.8

[M+HCOO]-

435.12967

200.9

[M+CH3COO]-

449.14532

209.7

[M+Na-2H]-

411.10614

188.4

[M]+

390.13092

188.0

[M]-

390.13202

188.0

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

Chembl476674

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe