Metabolite N-desmethylmirtazapine

Name

N-desmethylmirtazapine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

U20K575142

CAS number

Not Available

Weight

Average: 251.3263
Monoisotopic: 251.142247559

Chemical Formula

C₁₆H₁₇N₃

InChI Key

FGLAMNFOHWVQOH-UHFFFAOYSA-N

InChI

InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2

IUPAC Name

2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaene

SMILES

C1CN2C(CN1)C1=CC=CC=C1CC1=C2N=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00di-0390000000-9f5ecf4547494620e4cb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-cf16961ff17ae568c0bd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-9e5747497563c5a6e96a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-505c14ac54315de23add
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-1a1c78453ccb6f2ffa4e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fu-4290000000-8b113a03b82146709ba6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05tf-0950000000-d7faa7c58456828d9941

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	162.0690805	predicted	DarkChem Lite v0.1.0
[M-H]-	156.9085	predicted	DeepCCS 1.0 (2019)
[M+H]+	163.1687805	predicted	DarkChem Lite v0.1.0
[M+H]+	159.2665	predicted	DeepCCS 1.0 (2019)
[M+Na]+	162.7561805	predicted	DarkChem Lite v0.1.0
[M+Na]+	165.35963	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties