2-hydroxy-2,2-diphenylacetic acid-glucuronide (C20H20O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O

InChI

InChI=1S/C20H20O9/c21-13-14(22)16(17(24)25)28-18(15(13)23)29-19(26)20(27,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-16,18,21-23,27H,(H,24,25)/t13-,14-,15+,16-,18-/m0/s1

InChIKey

FAEYIYPYCCRDEB-RPUYLAQPSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-2,2-diphenylacetyl)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]+	405.117996	187.7
[M+Na]+	427.099938	190.1
[M-H]-	403.103444	191.1
[M+NH4]+	422.144543	192.5
[M+K]+	443.073878	189.5
[M+H-H2O]+	387.107980	179.6
[M+HCOO]-	449.108921	196.9
[M+CH3COO]-	463.124571	211.7
[M+Na-2H]-	425.085386	188.0
[M]+	404.11017142	185.1
[M]-	404.11126858	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.117996

187.7

[M+Na]+

427.099938

190.1

[M-H]-

403.103444

191.1

[M+NH4]+

422.144543

192.5

[M+K]+

443.073878

189.5

[M+H-H2O]+

387.107980

179.6

[M+HCOO]-

449.108921

196.9

[M+CH3COO]-

463.124571

211.7

[M+Na-2H]-

425.085386

188.0

[M]+

404.11017142

185.1

[M]-

404.11126858

185.1

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

2-hydroxy-2,2-diphenylacetic acid-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe