Metabolite Desipramine

Name
Desipramine
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 266.3807
Monoisotopic: 266.178298714
Chemical Formula
C18H22N2
InChI Key
HCYAFALTSJYZDH-UHFFFAOYSA-N
InChI
InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
IUPAC Name
(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)(methyl)amine
SMILES
CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4l-7290000000-31dae7fdcf8b3c932db1
GC-MS Spectrum - EI-BGC-MSsplash10-0544-7980000000-e155fe1ae5cd0aa22da3
Mass Spectrum (Electron Ionization)MSsplash10-0006-4970000000-810535cb33c37107abc5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-5090000000-c6f61c4a83b4f097dd45
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-0980000000-23d344f39ebcd34942f4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-3090000000-5ee4a14f4207f298d7b6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0190000000-134336959362fb164e45
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-2980000000-de9280af2cd6e3267438
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0940000000-e805fb1d5eab3e144573
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-5090000000-c6f61c4a83b4f097dd45
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-3090000000-5ee4a14f4207f298d7b6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-0980000000-23d344f39ebcd34942f4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-2980000000-de9280af2cd6e3267438
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0190000000-134336959362fb164e45
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0940000000-e805fb1d5eab3e144573
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-174.9365098
predicted
DarkChem Lite v0.1.0
[M-H]-174.1489098
predicted
DarkChem Lite v0.1.0
[M-H]-156.60193
predicted
DeepCCS 1.0 (2019)
[M-H]-174.9365098
predicted
DarkChem Lite v0.1.0
[M-H]-174.1489098
predicted
DarkChem Lite v0.1.0
[M-H]-156.60193
predicted
DeepCCS 1.0 (2019)
[M+H]+175.6632098
predicted
DarkChem Lite v0.1.0
[M+H]+174.9812098
predicted
DarkChem Lite v0.1.0
[M+H]+158.95993
predicted
DeepCCS 1.0 (2019)
[M+H]+175.6632098
predicted
DarkChem Lite v0.1.0
[M+H]+174.9812098
predicted
DarkChem Lite v0.1.0
[M+H]+158.95993
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.2829098
predicted
DarkChem Lite v0.1.0
[M+Na]+174.4296098
predicted
DarkChem Lite v0.1.0
[M+Na]+165.05309
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.2829098
predicted
DarkChem Lite v0.1.0
[M+Na]+174.4296098
predicted
DarkChem Lite v0.1.0
[M+Na]+165.05309
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0015282
KEGG Compound
C06943
ChemSpider
2888
BindingDB
35229
ChEBI
47781
ChEMBL
CHEMBL72
ZINC
ZINC000001530611
PharmGKB
PA449233
PDBe Ligand
DSM
Wikipedia
Desipramine
Predicted Properties
PropertyValueSource
Water Solubility0.0396 mg/mLALOGPS
logP4.02ALOGPS
logP3.9Chemaxon
logS-3.8ALOGPS
pKa (Strongest Basic)10.02Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area15.27 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity85.31 m3·mol-1Chemaxon
Polarizability31.74 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon