Hesperitin-glucuronide (C21H22O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2COC3=C(O2)C=C(C=C3OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O

InChI

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

InChIKey

DIXPUUARICTPBI-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-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]+	467.118376	204.6
[M+Na]+	489.100318	208.5
[M-H]-	465.103824	209.8
[M+NH4]+	484.144923	205.1
[M+K]+	505.074258	211.5
[M+H-H2O]+	449.108360	195.2
[M+HCOO]-	511.109301	209.1
[M+CH3COO]-	525.124951	228.9
[M+Na-2H]-	487.085766	203.5
[M]+	466.11055142	206.7
[M]-	466.11164858	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.118376

204.6

[M+Na]+

489.100318

208.5

[M-H]-

465.103824

209.8

[M+NH4]+

484.144923

205.1

[M+K]+

505.074258

211.5

[M+H-H2O]+

449.108360

195.2

[M+HCOO]-

511.109301

209.1

[M+CH3COO]-

525.124951

228.9

[M+Na-2H]-

487.085766

203.5

[M]+

466.11055142

206.7

[M]-

466.11164858

206.7

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

Hesperitin-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe