Metabolite Desmethylmianserin

Name

Desmethylmianserin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

PI2H4ADR4C

CAS number

Not Available

Weight

Average: 250.345
Monoisotopic: 250.146998588

Chemical Formula

C₁₇H₁₈N₂

InChI Key

ZBILSSSEXRZGKS-UHFFFAOYSA-N

InChI

InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2

IUPAC Name

2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene

SMILES

[H]C1=C([H])C([H])=C2C(=C1[H])N1C([H])([H])C([H])([H])NC([H])([H])C1([H])C1=C([H])C([H])=C([H])C([H])=C1C2([H])[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-5d9a891406660c233636
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-d2a9ba01125feb3751b7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-c1f0dad3f9995ad72c35
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-1cccf609934f2921355f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-2980000000-50a02a798450794b099f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1920000000-07b22aa5c9e13d26cda8

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	165.24498	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.01164	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.05501	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties