Metabolite Remoxipride Metabolite FLA 838

Name

Remoxipride Metabolite FLA 838

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 343.221
Monoisotopic: 342.057905

Chemical Formula

C₁₄H₁₉BrN₂O₃

InChI Key

JWLWCWUTIRTMCX-VIFPVBQESA-N

InChI

InChI=1S/C14H19BrN2O3/c1-19-11-6-5-10(15)13(20-2)12(11)14(18)17-8-9-4-3-7-16-9/h5-6,9,16H,3-4,7-8H2,1-2H3,(H,17,18)/t9-/m0/s1

IUPAC Name

3-bromo-2,6-dimethoxy-N-{[(2S)-pyrrolidin-2-yl]methyl}benzamide

SMILES

COC1=C(C(=O)NC[C@@H]2CCCN2)C(OC)=C(Br)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-1009000000-5425d99524913752b5c7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-2049000000-e98b41b7afb352de65db
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-4069000000-2a2ed1b0eff97e867dc4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9122000000-a39a0b706d81320c5a85
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001l-9240000000-ac58ea8c19f793fcb98a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9342000000-9b56c688378010365b05

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.76756	predicted	DeepCCS 1.0 (2019)
[M+H]+	170.12556	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.21872	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties