CID 4686811

4-aminophenyl-beta-d-glucuronide

Structural Information

Molecular Formula

C₁₂H₁₅NO₇

SMILES

C1=CC(=CC=C1N)OC2C(C(C(C(O2)C(=O)O)O)O)O

InChI

InChI=1S/C12H15NO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)

InChIKey

ZARKEMJKQOXOSQ-UHFFFAOYSA-N

Compound name

6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 285.08484 Da
Monoisotopic Mass: -0.7
XlogP (predicted)

Profile

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]+	286.092116	160.9
[M+Na]+	308.074058	166.5
[M-H]-	284.077564	162.9
[M+NH4]+	303.118663	171.9
[M+K]+	324.047998	165.4
[M+H-H2O]+	268.082100	154.1
[M+HCOO]-	330.083041	175.4
[M+CH3COO]-	344.098691	194.7
[M+Na-2H]-	306.059506	161.1
[M]+	285.08429142	157.6
[M]-	285.08538858	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe