Metabolite 6'-Hydroxybuspirone

Name

6'-Hydroxybuspirone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

4PRI09E14U

CAS number

Not Available

Weight

Average: 401.5025
Monoisotopic: 401.242689883

Chemical Formula

C₂₁H₃₁N₅O₃

InChI Key

KOZNAHJIJGCFJJ-UHFFFAOYSA-N

InChI

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

IUPAC Name

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

SMILES

OC1C(=O)N(CCCCN2CCN(CC2)C2=NC=CC=N2)C(=O)CC11CCCC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03fv-6932000000-0a70601d084d50e3e72c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0090800000-1056ca28272d7604d012
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0002900000-f78e3c09de682355d3ce
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0093300000-881a5214ae363a592fa1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0009200000-4e2d3b16a96fd1d54548
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00yi-3769100000-9d076dda50dadb4de6bf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0feb-2219100000-1543b0d20d7dbbf82243

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	220.1984961	predicted	DarkChem Lite v0.1.0
[M-H]-	220.5751961	predicted	DarkChem Lite v0.1.0
[M-H]-	189.58592	predicted	DeepCCS 1.0 (2019)
[M+H]+	219.9220961	predicted	DarkChem Lite v0.1.0
[M+H]+	220.0991961	predicted	DarkChem Lite v0.1.0
[M+H]+	191.94392	predicted	DeepCCS 1.0 (2019)
[M+Na]+	220.6290961	predicted	DarkChem Lite v0.1.0
[M+Na]+	220.4759961	predicted	DarkChem Lite v0.1.0
[M+Na]+	199.2852	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties