Hydroxymetoclopramide-glucuronide (m8) (C20H30ClN3O9)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCNC(=O)C1=C(C=C(C(=C1OC2C(C(C(C(O2)C(=O)O)O)O)O)Cl)N)OC

InChI

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

InChIKey

WWVKWQBTFBKXES-UHFFFAOYSA-N

Compound name

6-[3-amino-2-chloro-6-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenoxy]-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	212.5
[M+Na]+	514.156268	215.6
[M-H]-	490.159774	215.5
[M+NH4]+	509.200873	216.5
[M+K]+	530.130208	215.8
[M+H-H2O]+	474.164310	205.2
[M+HCOO]-	536.165251	222.1
[M+CH3COO]-	550.180901	245.8
[M+Na-2H]-	512.141716	206.4
[M]+	491.16650142	216.9
[M]-	491.16759858	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.174326

212.5

[M+Na]+

514.156268

215.6

[M-H]-

490.159774

215.5

[M+NH4]+

509.200873

216.5

[M+K]+

530.130208

215.8

[M+H-H2O]+

474.164310

205.2

[M+HCOO]-

536.165251

222.1

[M+CH3COO]-

550.180901

245.8

[M+Na-2H]-

512.141716

206.4

[M]+

491.16650142

216.9

[M]-

491.16759858

216.9

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

Hydroxymetoclopramide-glucuronide (m8)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe