PubChemLite - Taxifolin 3-arabinoside (C20H20O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O

InChI

InChI=1S/C20H20O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17-26,28H,6H2/t13-,15-,17+,18?,19?,20-/m0/s1

InChIKey

PPDQWYOCNSWEMD-KLDLVKBWSA-N

Compound name

3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-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]+	437.10784	195.3
[M+Na]+	459.08978	201.2
[M-H]-	435.09328	199.6
[M+NH4]+	454.13438	200.3
[M+K]+	475.06372	200.9
[M+H-H2O]+	419.09782	188.8
[M+HCOO]-	481.09876	202.7
[M+CH3COO]-	495.11441	220.3
[M+Na-2H]-	457.07523	192.8
[M]+	436.10001	196.5
[M]-	436.10111	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.10784

195.3

[M+Na]+

459.08978

201.2

[M-H]-

435.09328

199.6

[M+NH4]+

454.13438

200.3

[M+K]+

475.06372

200.9

[M+H-H2O]+

419.09782

188.8

[M+HCOO]-

481.09876

202.7

[M+CH3COO]-

495.11441

220.3

[M+Na-2H]-

457.07523

192.8

[M]+

436.10001

196.5

[M]-

436.10111

196.5

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

Taxifolin 3-arabinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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