Metabolite M8 (Blonanserin)

Name

M8 (Blonanserin)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 328.387
Monoisotopic: 328.158706087

Chemical Formula

C₁₉H₂₁FN₂O₂

InChI Key

WBDGYHIDFRFNCZ-UHFFFAOYSA-N

InChI

InChI=1S/C19H21FN2O2/c20-14-9-7-13(8-10-14)16-11-18(21-12-19(23)24)22-17-6-4-2-1-3-5-15(16)17/h7-11H,1-6,12H2,(H,21,22)(H,23,24)

IUPAC Name

2-{[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]amino}acetic acid

SMILES

OC(=O)CNC1=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	splash10-004i-0009000000-ae8b154cc84e5a4eb30c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01t9-0089000000-f5ea9da3a61d5402a710
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03fr-0019000000-f8ec0a9366f5646307b1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-1091000000-c548868e64bf38d24e23
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001r-0091000000-34d3b6a30e81fb35f175
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03yi-3192000000-110ade6d6f8a053ba639

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.82692	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.22328	predicted	DeepCCS 1.0 (2019)
[M+Na]+	191.83241	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties