PubChemLite - Eriodictyol 7-glucuronide (C21H20O12)

Structural Information

Molecular Formula

SMILES

C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O

InChI

InChI=1S/C21H20O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30)/t13-,16+,17+,18-,19+,21-/m1/s1

InChIKey

YSORAXGDTRAEMV-ZJIWIORTSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	465.10278	202.1
[M+Na]+	487.08472	206.4
[M-H]-	463.08822	205.5
[M+NH4]+	482.12932	203.5
[M+K]+	503.05866	207.7
[M+H-H2O]+	447.09276	193.3
[M+HCOO]-	509.09370	206.1
[M+CH3COO]-	523.10935	228.0
[M+Na-2H]-	485.07017	199.6
[M]+	464.09495	201.6
[M]-	464.09605	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.10278

202.1

[M+Na]+

487.08472

206.4

[M-H]-

463.08822

205.5

[M+NH4]+

482.12932

203.5

[M+K]+

503.05866

207.7

[M+H-H2O]+

447.09276

193.3

[M+HCOO]-

509.09370

206.1

[M+CH3COO]-

523.10935

228.0

[M+Na-2H]-

485.07017

199.6

[M]+

464.09495

201.6

[M]-

464.09605

201.6

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

Eriodictyol 7-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe