CID 16084218

Diclofenac acyl glucuronide

Structural Information

Molecular Formula
C20H19Cl2NO8
SMILES
C1=CC=C(C(=C1)CC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)NC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/m0/s1
InChIKey
JXIKYYSIYCILNG-HBWRTXEVSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

15
Patents

471.04877 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.05605 202.5
[M+Na]+ 494.03799 213.5
[M+NH4]+ 489.08259 206.0
[M+K]+ 510.01193 210.0
[M-H]- 470.04149 205.6
[M+Na-2H]- 492.02344 205.0
[M]+ 471.04822 205.1
[M]- 471.04932 205.1
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