PubChemLite - Methyl quercitin glucuronide (C22H20O13)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C22H20O13/c1-32-21(31)20-16(29)15(28)17(30)22(35-20)34-19-14(27)13-11(26)5-8(23)6-12(13)33-18(19)7-2-3-9(24)10(25)4-7/h2-6,15-17,20,22-26,28-30H,1H3/t15-,16-,17+,20-,22+/m0/s1

InChIKey

DAKHAONGVOPWRO-NTKSAMNMSA-N

Compound name

methyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

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]+	493.09768	208.6
[M+Na]+	515.07962	214.5
[M-H]-	491.08312	213.0
[M+NH4]+	510.12422	209.1
[M+K]+	531.05356	216.8
[M+H-H2O]+	475.08766	198.9
[M+HCOO]-	537.08860	215.0
[M+CH3COO]-	551.10425	233.8
[M+Na-2H]-	513.06507	206.7
[M]+	492.08985	212.7
[M]-	492.09095	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.09768

208.6

[M+Na]+

515.07962

214.5

[M-H]-

491.08312

213.0

[M+NH4]+

510.12422

209.1

[M+K]+

531.05356

216.8

[M+H-H2O]+

475.08766

198.9

[M+HCOO]-

537.08860

215.0

[M+CH3COO]-

551.10425

233.8

[M+Na-2H]-

513.06507

206.7

[M]+

492.08985

212.7

[M]-

492.09095

212.7

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

Methyl quercitin glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe