Metabolite 2-hydroxyclomipramine

Name

2-hydroxyclomipramine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

DO196516G9

CAS number

Not Available

Weight

Average: 330.852
Monoisotopic: 330.149891075

Chemical Formula

C₁₉H₂₃ClN₂O

InChI Key

QXZNSJJZRXNDJQ-UHFFFAOYSA-N

InChI

InChI=1S/C19H23ClN2O/c1-21(2)10-5-11-22-17-7-4-3-6-14(17)8-9-15-12-19(23)16(20)13-18(15)22/h3-4,6-7,12-13,23H,5,8-11H2,1-2H3

IUPAC Name

5-chloro-2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-ol

SMILES

CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O)=C(Cl)C=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9041000000-89861a69f1102bb6f449
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0049000000-0c4a0b0cd0f037b16192
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0019-8097000000-9523783baa6aa1450344
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1009000000-85f33ae18fbc9ae184e2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-6091000000-b0b72b3c21ab928a1bb5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-3019000000-b37e419fb593e2ac9238
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-8091000000-b9d6fc2951f35f0c008f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	181.2914042	predicted	DarkChem Lite v0.1.0
[M-H]-	172.14528	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.0606042	predicted	DarkChem Lite v0.1.0
[M+H]+	174.50328	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.0442042	predicted	DarkChem Lite v0.1.0
[M+Na]+	180.59644	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties