Metabolite Monodeethylmetoclopramide

Name

Monodeethylmetoclopramide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 467.77
Monoisotopic: 467.0846663

Chemical Formula

C₁₆H₁₇ClF₇N₃O₃

InChI Key

PAACMXKLSOMBNB-UHFFFAOYSA-N

InChI

InChI=1S/C16H17ClF7N3O3/c1-3-25-4-5-26-12(28)8-6-9(17)10(7-11(8)30-2)27-13(29)14(18,19)15(20,21)16(22,23)24/h6-7,25H,3-5H2,1-2H3,(H,26,28)(H,27,29)

IUPAC Name

5-chloro-N-[2-(ethylamino)ethyl]-4-[(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)amino]-2-methoxybenzene-1-carboximidic acid

SMILES

CCNCCN=C(O)C1=C(OC)C=C(N=C(O)C(F)(F)C(F)(F)C(F)(F)F)C(Cl)=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0000900000-52312f6ef6840a7c5f0f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1000900000-873497ff8a0f2d044b17
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00b9-9008700000-f6a57a28396f68e0846a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001j-9128400000-f29ec821f3333cef157c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6u-9118300000-2974bd27b01393ee2ed3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-7fea13a9781c77708443

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.62868	predicted	DeepCCS 1.0 (2019)
[M+H]+	196.98665	predicted	DeepCCS 1.0 (2019)
[M+Na]+	203.25325	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties