Gliclazide metabolite mh-1-glucuronide, at 7 position (C21H29N3O10S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2C[C@H]3CC(C[C@H]3C2)OC4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H29N3O10S/c1-10-2-4-14(5-3-10)35(31,32)23-21(30)22-24-8-11-6-13(7-12(11)9-24)33-20-17(27)15(25)16(26)18(34-20)19(28)29/h2-5,11-13,15-18,20,25-27H,6-9H2,1H3,(H,28,29)(H2,22,23,30)/t11-,12+,13?,15?,16?,17?,18?,20?

InChIKey

QBPQSVBZDNLCMX-XWRDMOHISA-N

Compound name

6-[[(3aS,6aR)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-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]+	516.164626	208.4
[M+Na]+	538.146568	208.4
[M-H]-	514.150074	212.3
[M+NH4]+	533.191173	212.8
[M+K]+	554.120508	208.6
[M+H-H2O]+	498.154610	204.1
[M+HCOO]-	560.155551	212.2
[M+CH3COO]-	574.171201	238.4
[M+Na-2H]-	536.132016	205.8
[M]+	515.15680142	207.6
[M]-	515.15789858	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.164626

208.4

[M+Na]+

538.146568

208.4

[M-H]-

514.150074

212.3

[M+NH4]+

533.191173

212.8

[M+K]+

554.120508

208.6

[M+H-H2O]+

498.154610

204.1

[M+HCOO]-

560.155551

212.2

[M+CH3COO]-

574.171201

238.4

[M+Na-2H]-

536.132016

205.8

[M]+

515.15680142

207.6

[M]-

515.15789858

207.6

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

Gliclazide metabolite mh-1-glucuronide, at 7 position

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe