Metabolite S-didesmethylcitalopram

Name
S-didesmethylcitalopram
Description
Not Available
Structure
Synonyms
Not Available
UNII
JM43W5556T
CAS number
Not Available
Weight
Average: 296.345
Monoisotopic: 296.132491338
Chemical Formula
C18H17FN2O
InChI Key
RKUKMUWCRLRPEJ-SFHVURJKSA-N
InChI
InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2/t18-/m0/s1
IUPAC Name
(1S)-1-(3-aminopropyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILES
NCCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-0090000000-c7186a5afcade8e8e652
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0090000000-49a39a3593ba3b664e77
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02bb-1290000000-cbe56771c0537343ee36
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-0190000000-052853d55b803874a695
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-1920000000-9aad1017c7a7d883867b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-0920000000-eef7bfdb14c85098a5c9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-172.48466
predicted
DeepCCS 1.0 (2019)
[M+H]+174.84288
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.25497
predicted
DeepCCS 1.0 (2019)
ChemSpider
23935928
ZINC
ZINC000006093314
Predicted Properties
PropertyValueSource
Water Solubility0.00525 mg/mLALOGPS
logP2.69ALOGPS
logP2.95Chemaxon
logS-4.8ALOGPS
pKa (Strongest Basic)10.2Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area59.04 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity83.95 m3·mol-1Chemaxon
Polarizability31.16 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon