Metabolite Desmethylclomipramine

Name

Desmethylclomipramine

Description

Not Available

Structure

Similar Structures

Synonyms

Norchlorimipramine / Norclomipramine

External IDs

GP-38025

UNII

01DN47PPQG

CAS number

303-48-0

Weight

Average: 300.826
Monoisotopic: 300.139326389

Chemical Formula

C₁₈H₂₁ClN₂

InChI Key

VPIXQGUBUKFLRF-UHFFFAOYSA-N

InChI

InChI=1S/C18H21ClN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3

IUPAC Name

(3-{14-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)(methyl)amine

SMILES

CNCCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-6090000000-9eed19a2ef45fc520c90
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-5090000000-2ea1ffc9734c5c292409
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002b-0090000000-8240733fa93e6a425d51
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-3090000000-80071e60b525c31f2716
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000t-5090000000-651240076131576033b1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000x-3290000000-f70ca5987d23d567df95
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9040000000-2fef7c6c9edb16b97143

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.7340852	predicted	DarkChem Lite v0.1.0
[M-H]-	164.26765	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.4730852	predicted	DarkChem Lite v0.1.0
[M+H]+	166.62566	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.7046852	predicted	DarkChem Lite v0.1.0
[M+Na]+	172.71883	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties