Metabolite N-acetyltrimetazidine

Name

N-acetyltrimetazidine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 308.378
Monoisotopic: 308.173607261

Chemical Formula

C₁₆H₂₄N₂O₄

InChI Key

KCLOJDOFZHOSBO-UHFFFAOYSA-N

InChI

InChI=1S/C16H24N2O4/c1-12(19)18-9-7-17(8-10-18)11-13-5-6-14(20-2)16(22-4)15(13)21-3/h5-6H,7-11H2,1-4H3

IUPAC Name

1-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}ethan-1-one

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0239000000-cf4ed9c071bb92660a51
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0019000000-ceabdf66d11ee5cf2683
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ar0-2955000000-b42cc841596782daca44
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01pp-0190000000-6d3daa990528cffcc95f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-007k-6790000000-780deda73ba8cff57cf8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fu-2590000000-16e695cfa0c8c79bfea6

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.84204	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.20006	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.2932	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties