PubChemLite - Myricetin 3-arabinofuranoside (C20H18O12)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O

InChI

InChI=1S/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,20-27,29H,5H2

InChIKey

OXJKSVCEIOYZQL-UHFFFAOYSA-N

Compound name

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)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]+	451.08711	197.5
[M+Na]+	473.06905	204.9
[M-H]-	449.07255	201.7
[M+NH4]+	468.11365	201.4
[M+K]+	489.04299	205.1
[M+H-H2O]+	433.07709	190.5
[M+HCOO]-	495.07803	206.1
[M+CH3COO]-	509.09368	222.4
[M+Na-2H]-	471.05450	195.7
[M]+	450.07928	201.5
[M]-	450.08038	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.08711

197.5

[M+Na]+

473.06905

204.9

[M-H]-

449.07255

201.7

[M+NH4]+

468.11365

201.4

[M+K]+

489.04299

205.1

[M+H-H2O]+

433.07709

190.5

[M+HCOO]-

495.07803

206.1

[M+CH3COO]-

509.09368

222.4

[M+Na-2H]-

471.05450

195.7

[M]+

450.07928

201.5

[M]-

450.08038

201.5

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

Myricetin 3-arabinofuranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe