Metabolite Desmethylnortriptyline

Name
Desmethylnortriptyline
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
4444-42-2
Weight
Average: 249.3502
Monoisotopic: 249.151749613
Chemical Formula
C18H19N
InChI Key
PTQFRALDEONNOA-UHFFFAOYSA-N
InChI
InChI=1S/C18H19N/c19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18/h1-4,6-10H,5,11-13,19H2
IUPAC Name
3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propan-1-amine
SMILES
NCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9040000000-3b24efd0086b2fa38cdf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-58df66740a942d723664
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-2f02f8e0c7e731a538cf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-8403ad293587107da0e5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-a49f660c4b3948cfd339
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0490000000-0a68779dcec3fb6edde1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxs-0190000000-f3cacecc7c08bf1698d5
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-170.1561444
predicted
DarkChem Lite v0.1.0
[M-H]-170.4432444
predicted
DarkChem Lite v0.1.0
[M-H]-154.92006
predicted
DeepCCS 1.0 (2019)
[M+H]+171.4671444
predicted
DarkChem Lite v0.1.0
[M+H]+171.6201444
predicted
DarkChem Lite v0.1.0
[M+H]+157.27806
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.5338444
predicted
DarkChem Lite v0.1.0
[M+Na]+170.9995444
predicted
DarkChem Lite v0.1.0
[M+Na]+163.3712
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060531
ChemSpider
141248
ChEBI
173774
ChEMBL
CHEMBL3544604
Predicted Properties
PropertyValueSource
Water Solubility0.000962 mg/mLALOGPS
logP4.42ALOGPS
logP3.99Chemaxon
logS-5.4ALOGPS
pKa (Strongest Basic)10.17Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity91.44 m3·mol-1Chemaxon
Polarizability29.7 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon