Metabolite 3′-Hydroxybuspirone

Name

3′-Hydroxybuspirone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 401.5025
Monoisotopic: 401.242689883

Chemical Formula

C₂₁H₃₁N₅O₃

InChI Key

RQGHABOPJRYOEZ-UHFFFAOYSA-N

InChI

InChI=1S/C21H31N5O3/c27-17-4-5-21(14-17)15-18(28)26(19(29)16-21)9-2-1-8-24-10-12-25(13-11-24)20-22-6-3-7-23-20/h3,6-7,17,27H,1-2,4-5,8-16H2

IUPAC Name

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

SMILES

OC1CCC2(C1)CC(=O)N(CCCCN1CCN(CC1)C1=NC=CC=N1)C(=O)C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0bvl-3936000000-40f66fd593440074b89d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0006900000-0cec7b1b024939e15f91
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0001900000-7e71aba99fa022980a5d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fdk-0009200000-9a4197d07602fc6df5f5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0029100000-f5932b4106414b39f8ce
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-1639100000-e7a06d855478fa38e56f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0irs-1449100000-17337d3a844efbd1e49f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	218.4871961	predicted	DarkChem Lite v0.1.0
[M-H]-	185.99886	predicted	DeepCCS 1.0 (2019)
[M+H]+	219.1224961	predicted	DarkChem Lite v0.1.0
[M+H]+	188.36917	predicted	DeepCCS 1.0 (2019)
[M+Na]+	218.7896961	predicted	DarkChem Lite v0.1.0
[M+Na]+	195.66902	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties