Metabolite M7 (Blonanserin)

Name

M7 (Blonanserin)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 313.42
Monoisotopic: 313.195425948

Chemical Formula

C₁₉H₂₄FN₃

InChI Key

RIRFMDOHGMJZFZ-UHFFFAOYSA-N

InChI

InChI=1S/C19H24FN3/c20-15-9-7-14(8-10-15)17-13-19(22-12-11-21)23-18-6-4-2-1-3-5-16(17)18/h7-10,13H,1-6,11-12,21H2,(H,22,23)

IUPAC Name

N1-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]ethane-1,2-diamine

SMILES

NCCNC1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0029000000-d50f6cacb2f41abe8923
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0039000000-0745dc12250c6ed7bec5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-8828277a796d329afd54
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-1029000000-2308975fb94d36f5a4f1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01r2-1091000000-0d19e78915544d042ca0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dj-0090000000-c1018a15a1cb0747a932

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.01268	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.37068	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.46384	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties