Metabolite Buspirone N-oxide

Name

Buspirone N-oxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

5Y5KFQ9MG8

CAS number

Not Available

Weight

Average: 401.5025
Monoisotopic: 401.242689883

Chemical Formula

C₂₁H₃₁N₅O₃

InChI Key

PXFOIYSPRVISSG-UHFFFAOYSA-N

InChI

InChI=1S/C21H31N5O3/c27-18-16-21(6-1-2-7-21)17-19(28)25(18)10-3-4-13-26(29)14-11-24(12-15-26)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2

IUPAC Name

8-{4-[1-oxo-4-(pyrimidin-2-yl)-1lambda5-piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione

SMILES

O=C1CC2(CCCC2)CC(=O)N1CCCCN1(=O)CCN(CC1)C1=NC=CC=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05ec-2941000000-403cf4a4bec22dd129c3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	220.5605961	predicted	DarkChem Lite v0.1.0
[M-H]-	190.42036	predicted	DeepCCS 1.0 (2019)
[M+H]+	220.6504961	predicted	DarkChem Lite v0.1.0
[M+H]+	192.79857	predicted	DeepCCS 1.0 (2019)
[M+Na]+	220.3259961	predicted	DarkChem Lite v0.1.0
[M+Na]+	199.99026	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties