Chlorthalidone-glucuronide (C20H19ClN2O10S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)NC4C(C(C(C(O4)C(=O)O)O)O)O)O

InChI

InChI=1S/C20H19ClN2O10S/c21-11-6-5-8(20(30)10-4-2-1-3-9(10)17(27)22-20)7-12(11)34(31,32)23-18-15(26)13(24)14(25)16(33-18)19(28)29/h1-7,13-16,18,23-26,30H,(H,22,27)(H,28,29)

InChIKey

OXXHDLIAQFLDPP-UHFFFAOYSA-N

Compound name

6-[[2-chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)phenyl]sulfonylamino]-3,4,5-trihydroxyoxane-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]+	515.052176	204.6
[M+Na]+	537.034118	209.9
[M-H]-	513.037624	207.4
[M+NH4]+	532.078723	209.5
[M+K]+	553.008058	207.1
[M+H-H2O]+	497.042160	201.0
[M+HCOO]-	559.043101	203.5
[M+CH3COO]-	573.058751	230.8
[M+Na-2H]-	535.019566	206.2
[M]+	514.04435142	206.7
[M]-	514.04544858	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.052176

204.6

[M+Na]+

537.034118

209.9

[M-H]-

513.037624

207.4

[M+NH4]+

532.078723

209.5

[M+K]+

553.008058

207.1

[M+H-H2O]+

497.042160

201.0

[M+HCOO]-

559.043101

203.5

[M+CH3COO]-

573.058751

230.8

[M+Na-2H]-

535.019566

206.2

[M]+

514.04435142

206.7

[M]-

514.04544858

206.7

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

Chlorthalidone-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe