Metabolite 2-hydroxydesmethyl clomipramine

Name

2-hydroxydesmethyl clomipramine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

51Z313GI3D

CAS number

Not Available

Weight

Average: 316.825
Monoisotopic: 316.134241011

Chemical Formula

C₁₈H₂₁ClN₂O

InChI Key

BTEFPKOBUHDJSN-UHFFFAOYSA-N

InChI

InChI=1S/C18H21ClN2O/c1-20-9-4-10-21-16-6-3-2-5-13(16)7-8-14-11-18(22)15(19)12-17(14)21/h2-3,5-6,11-12,20,22H,4,7-10H2,1H3

IUPAC Name

5-chloro-2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-052f-7090000000-c51054eeb907b1862ca9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0079-5090000000-2ccc73e27177b0c277ad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-0098000000-1c3aedb4f654b77e1612
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-3090000000-9142e5e18af2dd130a67
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0j4u-2090000000-313109911b9281e41d07
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0039000000-efc6f004d9099a968377
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-8091000000-5b52a3bd02a03ced6a48

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	168.28851	predicted	DeepCCS 1.0 (2019)
[M+H]+	170.6465	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.73965	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties