PubChemLite - Catechin 5-glucoside (C21H24O11)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=C1C(=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O

InChI

InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-5,13,16-29H,6-7H2

InChIKey

ZESJTWVSXGZYTD-UHFFFAOYSA-N

Compound name

2-[[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-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]+	453.13915	203.5
[M+Na]+	475.12109	207.5
[M-H]-	451.12459	205.6
[M+NH4]+	470.16569	205.1
[M+K]+	491.09503	207.6
[M+H-H2O]+	435.12913	194.7
[M+HCOO]-	497.13007	206.5
[M+CH3COO]-	511.14572	223.4
[M+Na-2H]-	473.10654	201.2
[M]+	452.13132	201.9
[M]-	452.13242	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.13915

203.5

[M+Na]+

475.12109

207.5

[M-H]-

451.12459

205.6

[M+NH4]+

470.16569

205.1

[M+K]+

491.09503

207.6

[M+H-H2O]+

435.12913

194.7

[M+HCOO]-

497.13007

206.5

[M+CH3COO]-

511.14572

223.4

[M+Na-2H]-

473.10654

201.2

[M]+

452.13132

201.9

[M]-

452.13242

201.9

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

Catechin 5-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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