Metabolite M3 (Blonanserin)

Name

M3 (Blonanserin)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 383.511
Monoisotopic: 383.237290761

Chemical Formula

C₂₃H₃₀FN₃O

InChI Key

RXCVDBZASONCNP-UHFFFAOYSA-N

InChI

InChI=1S/C23H30FN3O/c1-2-26-12-14-27(15-13-26)23-16-21(17-6-8-18(24)9-7-17)20-11-10-19(28)4-3-5-22(20)25-23/h6-9,16,19,28H,2-5,10-15H2,1H3

IUPAC Name

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

SMILES

CCN1CCN(CC1)C1=NC2=C(CCC(O)CCC2)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	splash10-001i-0009000000-a5236ab13bdb230e30bd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-018fdb9f5e09232ebad3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00lr-0009000000-1555ef2aee765d42229a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-98509fc9cd8d312fbfbd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01pk-0029000000-e80fe104fb9f258faea5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f8a-0039000000-cc057811568d5d480981

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.99843	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.36885	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.77304	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties