PubChemLite - Myricetin 3-arabinoside (C20H18O12)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O

InChI

InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2/t11-,15-,17+,20-/m0/s1

InChIKey

SBEOEJNITMVWLK-KJCLSZHRSA-N

Compound name

5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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	200.4
[M+Na]+	473.06905	207.3
[M-H]-	449.07255	203.9
[M+NH4]+	468.11365	202.3
[M+K]+	489.04299	208.0
[M+H-H2O]+	433.07709	191.2
[M+HCOO]-	495.07803	206.7
[M+CH3COO]-	509.09368	223.8
[M+Na-2H]-	471.05450	199.6
[M]+	450.07928	202.3
[M]-	450.08038	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.08711

200.4

[M+Na]+

473.06905

207.3

[M-H]-

449.07255

203.9

[M+NH4]+

468.11365

202.3

[M+K]+

489.04299

208.0

[M+H-H2O]+

433.07709

191.2

[M+HCOO]-

495.07803

206.7

[M+CH3COO]-

509.09368

223.8

[M+Na-2H]-

471.05450

199.6

[M]+

450.07928

202.3

[M]-

450.08038

202.3

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

Myricetin 3-arabinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe