Metabolite N-methyltrimetazidine

Name

N-methyltrimetazidine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 280.368
Monoisotopic: 280.178692641

Chemical Formula

C₁₅H₂₄N₂O₃

InChI Key

SQQDLCAQLUXIPC-UHFFFAOYSA-N

InChI

InChI=1S/C15H24N2O3/c1-16-7-9-17(10-8-16)11-12-5-6-13(18-2)15(20-4)14(12)19-3/h5-6H,7-11H2,1-4H3

IUPAC Name

1-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

SMILES

COC1=C(OC)C(OC)=C(CN2CCN(C)CC2)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0790000000-ea8c0f08a135c945ee66
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-2db759d44fdf1ba528b5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-008i-4590000000-26eb83bd1d1df4bdb178
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00p0-0390000000-ee775aed43e89fc99fa8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-007c-9320000000-4f704136f1b1075318fd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-1950000000-16a75e4342686c0976d7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.7208513	predicted	DarkChem Lite v0.1.0
[M-H]-	168.60866	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.7069513	predicted	DarkChem Lite v0.1.0
[M+H]+	170.96666	predicted	DeepCCS 1.0 (2019)
[M+Na]+	179.7669513	predicted	DarkChem Lite v0.1.0
[M+Na]+	177.0598	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties