PubChemLite - Hesperetin-7-o-glucuronide (C21H22O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2COC3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O

InChI

InChI=1S/C21H22O12/c1-29-12-3-2-8(4-10(12)22)14-7-30-18-11(23)5-9(6-13(18)32-14)31-21-17(26)15(24)16(25)19(33-21)20(27)28/h2-6,14-17,19,21-26H,7H2,1H3,(H,27,28)

InChIKey

PLNORHFXCFFTRD-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]oxy]oxane-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]+	467.11838	204.6
[M+Na]+	489.10032	213.9
[M+NH4]+	484.14492	206.3
[M+K]+	505.07426	214.4
[M-H]-	465.10382	208.8
[M+Na-2H]-	487.08577	202.7
[M]+	466.11055	206.6
[M]-	466.11165	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.11838

204.6

[M+Na]+

489.10032

213.9

[M+NH4]+

484.14492

206.3

[M+K]+

505.07426

214.4

[M-H]-

465.10382

208.8

[M+Na-2H]-

487.08577

202.7

[M]+

466.11055

206.6

[M]-

466.11165

206.6

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

Hesperetin-7-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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