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
1
Annotation Hits

0
References

1
Patents

285.08484 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.09212 160.9
[M+Na]+ 308.07406 166.5
[M-H]- 284.07756 162.9
[M+NH4]+ 303.11866 171.9
[M+K]+ 324.04800 165.4
[M+H-H2O]+ 268.08210 154.1
[M+HCOO]- 330.08304 175.4
[M+CH3COO]- 344.09869 194.7
[M+Na-2H]- 306.05951 161.1
[M]+ 285.08429 157.6
[M]- 285.08539 157.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe