Metabolite Remoxipride Metabolite NCM 001

Name

Remoxipride Metabolite NCM 001

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 401.257
Monoisotopic: 400.063385

Chemical Formula

C₁₆H₂₁BrN₂O₅

InChI Key

KNTUAXAXCJZADJ-MRXNPFEDSA-N

InChI

InChI=1S/C16H21BrN2O5/c1-4-19-12(20)7-8-16(19,22)9-18-15(21)13-11(23-2)6-5-10(17)14(13)24-3/h5-6,22H,4,7-9H2,1-3H3,(H,18,21)/t16-/m1/s1

IUPAC Name

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

SMILES

CCN1C(=O)CC[C@@]1(O)CNC(=O)C1=C(OC)C=CC(Br)=C1OC

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f8c-0339600000-a59f4c95241d54b3c503
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0319000000-279f51bde6d7bda86e40
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0729000000-dacf5a551ce335bc9dcf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-6219000000-309d80d953de3058244d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-054o-0933000000-36ad1dc0b50d1842f712
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-9348000000-9e77367966164893a44b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.29764	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.65565	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.17638	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties