Metabolite Desmethyl prucalopride acid

Name

Desmethyl prucalopride acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

HTJ7LWU0OZ

CAS number

Not Available

Weight

Average: 367.83
Monoisotopic: 367.1298839

Chemical Formula

C₁₇H₂₂ClN₃O₄

InChI Key

HWWVYQZHHKFHHS-UHFFFAOYSA-N

InChI

InChI=1S/C17H22ClN3O4/c18-13-9-12(16-11(15(13)19)4-8-25-16)17(24)20-10-1-5-21(6-2-10)7-3-14(22)23/h9-10H,1-8,19H2,(H,20,24)(H,22,23)

IUPAC Name

3-[4-(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-amido)piperidin-1-yl]propanoic acid

SMILES

NC1=C2CCOC2=C(C=C1Cl)C(=O)NC1CCN(CCC(O)=O)CC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0009000000-7fc027922d0e0baf7352
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1009000000-47789eb7a89bd758871c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uxr-0109000000-e92b366f96918f7cb0c5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0159-4039000000-fe184f2ec1a717bbeda1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-1914000000-4a34ff09aa379aafbe7a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-5091000000-0d5d2325ac2dd8c96bdd

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.07939	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.4374	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.83557	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties