Metabolite N-desmethyl-epigalantamine

Name
N-desmethyl-epigalantamine
Description
Not Available
Structure
Synonyms
Not Available
UNII
TN3JC254YN
CAS number
Not Available
Weight
Average: 273.332
Monoisotopic: 273.136493476
Chemical Formula
C16H19NO3
InChI Key
OYSGWKOGUVOGFQ-FFSVYQOJSA-N
InChI
InChI=1S/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/t11-,13+,16+/m1/s1
IUPAC Name
(1S,12S,14S)-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraene-9,14-diol
SMILES
[H][C@]12C[C@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(O)C=C3
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-cb1762f11393b8ebc2e9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-24c910312f9dfb67c081
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-95ed7384c8748d6c6591
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-042ff7e7532183db77c5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-2090000000-f09f06144e13aaafb727
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-0090000000-ba3050feb0f95b49f046
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.2722
predicted
DeepCCS 1.0 (2019)
[M-H]-165.2722
predicted
DeepCCS 1.0 (2019)
[M-H]-165.2722
predicted
DeepCCS 1.0 (2019)
[M-H]-165.2722
predicted
DeepCCS 1.0 (2019)
[M-H]-165.2722
predicted
DeepCCS 1.0 (2019)
[M-H]-165.2722
predicted
DeepCCS 1.0 (2019)
[M-H]-165.2722
predicted
DeepCCS 1.0 (2019)
[M-H]-165.2722
predicted
DeepCCS 1.0 (2019)
[M+H]+167.63019
predicted
DeepCCS 1.0 (2019)
[M+H]+167.63019
predicted
DeepCCS 1.0 (2019)
[M+H]+167.63019
predicted
DeepCCS 1.0 (2019)
[M+H]+167.63019
predicted
DeepCCS 1.0 (2019)
[M+H]+167.63019
predicted
DeepCCS 1.0 (2019)
[M+H]+167.63019
predicted
DeepCCS 1.0 (2019)
[M+H]+167.63019
predicted
DeepCCS 1.0 (2019)
[M+H]+167.63019
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.51826
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.51826
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.51826
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.51826
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.51826
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.51826
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.51826
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.51826
predicted
DeepCCS 1.0 (2019)
ChemSpider
9187514
Predicted Properties
PropertyValueSource
Water Solubility2.92 mg/mLALOGPS
logP1.04ALOGPS
logP0.78Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)9.87Chemaxon
pKa (Strongest Basic)8.51Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area52.93 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity77.82 m3·mol-1Chemaxon
Polarizability29.64 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon