Metabolite Remoxipride Metabolite NCL 118

Name

Remoxipride Metabolite NCL 118

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 357.204
Monoisotopic: 356.03717

Chemical Formula

C₁₄H₁₇BrN₂O₄

InChI Key

OLCXVQOULIYKQR-QMMMGPOBSA-N

InChI

InChI=1S/C14H17BrN2O4/c1-20-10-5-4-9(15)13(21-2)12(10)14(19)16-7-8-3-6-11(18)17-8/h4-5,8H,3,6-7H2,1-2H3,(H,16,19)(H,17,18)/t8-/m0/s1

IUPAC Name

3-bromo-2,6-dimethoxy-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}benzamide

SMILES

COC1=C(C(=O)NC[C@@H]2CCC(=O)N2)C(OC)=C(Br)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1119000000-b8e38deb5a6d767a70ff
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-4059000000-ce8f11609340c6659748
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9225000000-c82e619a08f4639fce84
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9014000000-86cf50f8b18ca4cdeef4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0btd-9121000000-49fef9f199fde678b550
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-9253000000-922b051624e77a3ca0f0

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.10223	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.46025	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.35983	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties