Metabolite Didemethylimipramine

Name

Didemethylimipramine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 252.361
Monoisotopic: 252.162648652

Chemical Formula

C₁₇H₂₀N₂

InChI Key

XJWJQDZWUYUIEM-UHFFFAOYSA-N

InChI

InChI=1S/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2

IUPAC Name

3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propan-1-amine

SMILES

[H]N([H])CCCN1C2=CC=CC=C2CCC2=CC=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f79-0090000000-bcddc12f18ee358a4ebd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-0dc9527687aed676e6da
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0190000000-9fc197130e59189b501c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0005-1930000000-b3d28c877ea4e95045cc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-d4319f277279975db8d5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0970000000-0fe0087ddfbbf56fa174

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.5864216	predicted	DarkChem Lite v0.1.0
[M-H]-	151.63676	predicted	DeepCCS 1.0 (2019)
[M+H]+	168.0587216	predicted	DarkChem Lite v0.1.0
[M+H]+	154.03233	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.8534216	predicted	DarkChem Lite v0.1.0
[M+Na]+	159.95438	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties