PubChemLite - Metoclopramide n4-beta-d-glucuronide (C20H30ClN3O8)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)NC2C(C(C(C(O2)C(=O)O)O)O)O)Cl

InChI

InChI=1S/C20H30ClN3O8/c1-4-24(5-2)7-6-22-18(28)10-8-11(21)12(9-13(10)31-3)23-19-16(27)14(25)15(26)17(32-19)20(29)30/h8-9,14-17,19,23,25-27H,4-7H2,1-3H3,(H,22,28)(H,29,30)

InChIKey

SOHPSIDRULBFFB-UHFFFAOYSA-N

Compound name

6-[2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyanilino]-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]+	476.17943	210.1
[M+Na]+	498.16137	212.7
[M-H]-	474.16487	213.3
[M+NH4]+	493.20597	214.9
[M+K]+	514.13531	212.0
[M+H-H2O]+	458.16941	202.8
[M+HCOO]-	520.17035	220.2
[M+CH3COO]-	534.18600	242.0
[M+Na-2H]-	496.14682	205.3
[M]+	475.17160	213.6
[M]-	475.17270	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.17943

210.1

[M+Na]+

498.16137

212.7

[M-H]-

474.16487

213.3

[M+NH4]+

493.20597

214.9

[M+K]+

514.13531

212.0

[M+H-H2O]+

458.16941

202.8

[M+HCOO]-

520.17035

220.2

[M+CH3COO]-

534.18600

242.0

[M+Na-2H]-

496.14682

205.3

[M]+

475.17160

213.6

[M]-

475.17270

213.6

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

Metoclopramide n4-beta-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe