Metabolite CVT-2512

Name

CVT-2512

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

04210SF62M

CAS number

Not Available

Weight

Average: 321.421
Monoisotopic: 321.205241741

Chemical Formula

C₁₇H₂₇N₃O₃

InChI Key

LDEJNELBMSFPDJ-UHFFFAOYSA-N

InChI

InChI=1S/C17H27N3O3/c1-13-4-3-5-14(2)17(13)18-16(23)11-20-8-6-19(7-9-20)10-15(22)12-21/h3-5,15,21-22H,6-12H2,1-2H3,(H,18,23)

IUPAC Name

2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

SMILES

CC1=CC=CC(C)=C1NC(=O)CN1CCN(CC(O)CO)CC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0269000000-79ffcb137b9ad22feaba
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-3419000000-53e2b93a4022d4c8ffc0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ff0-0933000000-5add43dcd26704f1c97e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dr-1901000000-a50460bd13da23c137d2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0059-0910000000-224fca484e87bd65f358
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00xu-7940000000-1be9c87c852620ad9ade

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.3703361	predicted	DarkChem Lite v0.1.0
[M-H]-	169.78497	predicted	DeepCCS 1.0 (2019)
[M+H]+	192.7925361	predicted	DarkChem Lite v0.1.0
[M+H]+	172.14299	predicted	DeepCCS 1.0 (2019)
[M+Na]+	192.1345361	predicted	DarkChem Lite v0.1.0
[M+Na]+	178.23613	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties