Metabolite Remoxipride Metabolite FLA 850

Name

Remoxipride Metabolite FLA 850

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 385.258
Monoisotopic: 384.06847

Chemical Formula

C₁₆H₂₁BrN₂O₄

InChI Key

KKMILKURSZZOAM-JTQLQIEISA-N

InChI

InChI=1S/C16H21BrN2O4/c1-4-19-10(5-8-13(19)20)9-18-16(21)14-12(22-2)7-6-11(17)15(14)23-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,21)/t10-/m0/s1

IUPAC Name

3-bromo-N-{[(2S)-1-ethyl-5-oxopyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide

SMILES

CCN1[C@H](CNC(=O)C2=C(OC)C=CC(Br)=C2OC)CCC1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0119000000-8e5c4fd207c72ccb23ff
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002u-2958000000-c8d1b8659e5f62f8d6c8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0119000000-f7db9554d8baf9d30296
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-6593000000-d538ae92a0439a6b8fc5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9333000000-4d61e20a73c8aee9040e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-9154000000-bfd4d88058420ff76558

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	170.14804	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.5061	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.59924	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties