Metabolite RS-88390 (CVT-2514)

Name

RS-88390 (CVT-2514)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

0G2S752Q5J

CAS number

Not Available

Weight

Average: 413.518
Monoisotopic: 413.23145649

Chemical Formula

C₂₃H₃₁N₃O₄

InChI Key

JQTKNELUBGGUKI-UHFFFAOYSA-N

InChI

InChI=1S/C23H31N3O4/c1-17-6-5-7-18(2)23(17)24-22(29)15-26-12-10-25(11-13-26)14-19(27)16-30-21-9-4-3-8-20(21)28/h3-9,19,27-28H,10-16H2,1-2H3,(H,24,29)

IUPAC Name

N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl}acetamide

SMILES

CC1=CC=CC(C)=C1NC(=O)CN1CCN(CC(O)COC2=CC=CC=C2O)CC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0w33-0469600000-4fa0e7fe2d0be40a7e7c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-1693700000-2e77af155707879eb172
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0btl-0944100000-f377493693dbac438f57
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-0900000000-503991f301a31f31024d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0931200000-17bdfab1affc9741f435
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056v-4921000000-788b0d11c8da5c920f38

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	220.1403208	predicted	DarkChem Lite v0.1.0
[M-H]-	190.05324	predicted	DeepCCS 1.0 (2019)
[M+H]+	219.5666208	predicted	DarkChem Lite v0.1.0
[M+H]+	192.54381	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.2093208	predicted	DarkChem Lite v0.1.0
[M+Na]+	199.8526	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties