PubChemLite - Aureusidin 6-glucuronide (C21H18O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C=C2C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O

InChI

InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)4-13-15(25)14-11(24)5-8(6-12(14)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)

InChIKey

FEUCUHLYVPMSHF-UHFFFAOYSA-N

Compound name

6-[[2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-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]+	463.08711	199.5
[M+Na]+	485.06905	204.7
[M-H]-	461.07255	203.6
[M+NH4]+	480.11365	203.0
[M+K]+	501.04299	204.8
[M+H-H2O]+	445.07709	193.0
[M+HCOO]-	507.07803	206.0
[M+CH3COO]-	521.09368	225.6
[M+Na-2H]-	483.05450	195.9
[M]+	462.07928	200.3
[M]-	462.08038	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.08711

199.5

[M+Na]+

485.06905

204.7

[M-H]-

461.07255

203.6

[M+NH4]+

480.11365

203.0

[M+K]+

501.04299

204.8

[M+H-H2O]+

445.07709

193.0

[M+HCOO]-

507.07803

206.0

[M+CH3COO]-

521.09368

225.6

[M+Na-2H]-

483.05450

195.9

[M]+

462.07928

200.3

[M]-

462.08038

200.3

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

Aureusidin 6-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe