PubChemLite - Daidzein 4'-o-glucuronide (C21H18O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1

InChIKey

ATUYSKUVHUPXBV-ZFORQUDYSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]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]+	431.09728	195.1
[M+Na]+	453.07922	201.4
[M-H]-	429.08272	201.5
[M+NH4]+	448.12382	199.2
[M+K]+	469.05316	201.5
[M+H-H2O]+	413.08726	185.8
[M+HCOO]-	475.08820	204.9
[M+CH3COO]-	489.10385	221.5
[M+Na-2H]-	451.06467	195.6
[M]+	430.08945	196.7
[M]-	430.09055	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.09728

195.1

[M+Na]+

453.07922

201.4

[M-H]-

429.08272

201.5

[M+NH4]+

448.12382

199.2

[M+K]+

469.05316

201.5

[M+H-H2O]+

413.08726

185.8

[M+HCOO]-

475.08820

204.9

[M+CH3COO]-

489.10385

221.5

[M+Na-2H]-

451.06467

195.6

[M]+

430.08945

196.7

[M]-

430.09055

196.7

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

Daidzein 4'-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe