Metoclopramide-n4-o-glucuronide (m1) (C20H30ClN3O9)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)NOC2C(C(C(C(O2)C(=O)O)O)O)O)Cl

InChI

InChI=1S/C20H30ClN3O9/c1-4-24(5-2)7-6-22-18(28)10-8-11(21)12(9-13(10)31-3)23-33-20-16(27)14(25)15(26)17(32-20)19(29)30/h8-9,14-17,20,23,25-27H,4-7H2,1-3H3,(H,22,28)(H,29,30)

InChIKey

QMQBXUZTKAFXKY-UHFFFAOYSA-N

Compound name

6-[2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyanilino]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]+	492.174326	211.0
[M+Na]+	514.156268	213.2
[M-H]-	490.159774	214.1
[M+NH4]+	509.200873	215.0
[M+K]+	530.130208	213.5
[M+H-H2O]+	474.164310	203.4
[M+HCOO]-	536.165251	221.3
[M+CH3COO]-	550.180901	244.5
[M+Na-2H]-	512.141716	206.7
[M]+	491.16650142	215.9
[M]-	491.16759858	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.174326

211.0

[M+Na]+

514.156268

213.2

[M-H]-

490.159774

214.1

[M+NH4]+

509.200873

215.0

[M+K]+

530.130208

213.5

[M+H-H2O]+

474.164310

203.4

[M+HCOO]-

536.165251

221.3

[M+CH3COO]-

550.180901

244.5

[M+Na-2H]-

512.141716

206.7

[M]+

491.16650142

215.9

[M]-

491.16759858

215.9

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

Metoclopramide-n4-o-glucuronide (m1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe