Metabolite M5 (Blonanserin)

Name

M5 (Blonanserin)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 339.458
Monoisotopic: 339.211076012

Chemical Formula

C₂₁H₂₆FN₃

InChI Key

DCXNWKJBGWQTRN-UHFFFAOYSA-N

InChI

InChI=1S/C21H26FN3/c22-17-9-7-16(8-10-17)19-15-21(25-13-11-23-12-14-25)24-20-6-4-2-1-3-5-18(19)20/h7-10,15,23H,1-6,11-14H2

IUPAC Name

1-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]piperazine

SMILES

FC1=CC=C(C=C1)C1=CC(=NC2=C1CCCCCC2)N1CCNCC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-05f8bf1baa5d06f7a3be
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0029000000-8a1650334b454462a5f0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-f68ae2a3e4f6bc120ebb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006w-1092000000-f4fa75c0d50859a7b674
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-2009000000-99f95908911f50c5ba71
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014r-0095000000-fe805fa1f070cc849f4a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.12042	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.47842	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.18907	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties