Homoeriodictyol-7-o-glucuronide (C22H22O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O

InChI

InChI=1S/C22H22O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)

InChIKey

DWRWUJOWQSLIKP-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-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]+	479.118376	205.7
[M+Na]+	501.100318	210.0
[M-H]-	477.103824	210.3
[M+NH4]+	496.144923	207.1
[M+K]+	517.074258	211.8
[M+H-H2O]+	461.108360	196.5
[M+HCOO]-	523.109301	210.9
[M+CH3COO]-	537.124951	232.2
[M+Na-2H]-	499.085766	203.2
[M]+	478.11055142	207.1
[M]-	478.11164858	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.118376

205.7

[M+Na]+

501.100318

210.0

[M-H]-

477.103824

210.3

[M+NH4]+

496.144923

207.1

[M+K]+

517.074258

211.8

[M+H-H2O]+

461.108360

196.5

[M+HCOO]-

523.109301

210.9

[M+CH3COO]-

537.124951

232.2

[M+Na-2H]-

499.085766

203.2

[M]+

478.11055142

207.1

[M]-

478.11164858

207.1

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

Homoeriodictyol-7-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe