PubChemLite - Chembl520545 (C22H22O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C22H22O11/c1-31-10-6-11-13(17(27)19(29)21(32-11)8-2-4-9(24)5-3-8)16(26)14(10)22-20(30)18(28)15(25)12(7-23)33-22/h2-6,12,15,18,20,22-26,28-30H,7H2,1H3/t12-,15-,18+,20-,22+/m1/s1

InChIKey

FWCFJKZMFJQKIT-WXZPSOLRSA-N

Compound name

3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-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]+	463.12348	206.8
[M+Na]+	485.10542	213.7
[M-H]-	461.10892	211.3
[M+NH4]+	480.15002	209.0
[M+K]+	501.07936	213.8
[M+H-H2O]+	445.11346	197.5
[M+HCOO]-	507.11440	213.9
[M+CH3COO]-	521.13005	228.1
[M+Na-2H]-	483.09087	205.2
[M]+	462.11565	209.5
[M]-	462.11675	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.12348

206.8

[M+Na]+

485.10542

213.7

[M-H]-

461.10892

211.3

[M+NH4]+

480.15002

209.0

[M+K]+

501.07936

213.8

[M+H-H2O]+

445.11346

197.5

[M+HCOO]-

507.11440

213.9

[M+CH3COO]-

521.13005

228.1

[M+Na-2H]-

483.09087

205.2

[M]+

462.11565

209.5

[M]-

462.11675

209.5

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

Chembl520545

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe