Metabolite Remoxipride Metabolite NCM 009

Name

Remoxipride Metabolite NCM 009

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 373.203
Monoisotopic: 372.032085

Chemical Formula

C₁₄H₁₇BrN₂O₅

InChI Key

QCIQHIFWWFPRHS-CQSZACIVSA-N

InChI

InChI=1S/C14H17BrN2O5/c1-21-9-4-3-8(15)12(22-2)11(9)13(19)16-7-14(20)6-5-10(18)17-14/h3-4,20H,5-7H2,1-2H3,(H,16,19)(H,17,18)/t14-/m1/s1

IUPAC Name

3-bromo-N-{[(2R)-2-hydroxy-5-oxopyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide

SMILES

COC1=C(C(=O)NC[C@]2(O)CCC(=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	splash10-00di-0209000000-85dcff2cc87a44007709
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1039000000-9e99a5aa0c7cc6a0d9ed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ox-0593000000-33f4d593c6323eca37e0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01t9-9302000000-c18bb6e98ee99de2030c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002g-5494000000-a79d2a9aaaba162ac178
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-9111000000-b0d2dd11f1ed9cc1b882

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.9551	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.3131	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.38872	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties