PubChemLite - 3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid (C22H20O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O

InChI

InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)

InChIKey

XCKMDTYMOHXUHG-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-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]+	477.10278	205.2
[M+Na]+	499.08472	211.1
[M-H]-	475.08822	210.6
[M+NH4]+	494.12932	206.8
[M+K]+	515.05866	212.8
[M+H-H2O]+	459.09276	195.5
[M+HCOO]-	521.09370	213.1
[M+CH3COO]-	535.10935	231.4
[M+Na-2H]-	497.07017	204.0
[M]+	476.09495	209.1
[M]-	476.09605	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.10278

205.2

[M+Na]+

499.08472

211.1

[M-H]-

475.08822

210.6

[M+NH4]+

494.12932

206.8

[M+K]+

515.05866

212.8

[M+H-H2O]+

459.09276

195.5

[M+HCOO]-

521.09370

213.1

[M+CH3COO]-

535.10935

231.4

[M+Na-2H]-

497.07017

204.0

[M]+

476.09495

209.1

[M]-

476.09605

209.1

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

3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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