Metabolite (+)-3-Methoxymorphinan

Name
(+)-3-Methoxymorphinan
Description
Not Available
Structure
Synonyms
Not Available
UNII
SH6R750LWZ
CAS number
1531-23-3
Weight
Average: 257.3706
Monoisotopic: 257.177964363
Chemical Formula
C17H23NO
InChI Key
ILNSWVUXAPSPEH-PVAVHDDUSA-N
InChI
InChI=1S/C17H23NO/c1-19-13-6-5-12-10-16-14-4-2-3-7-17(14,8-9-18-16)15(12)11-13/h5-6,11,14,16,18H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1
IUPAC Name
(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene
SMILES
[H][C@]12CCCC[C@]11CCN[C@H]2CC2=CC=C(OC)C=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00ou-0090000000-02c7b32ac3081ebf5923
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-94eac559c7641a9066e9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-0090000000-4d7f3c01a77d809a2073
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-cf91af765e6becc7d129
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-b695c739d7d641df1f75
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1890000000-56eabc79fec33ed63ada
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0190000000-a140a68e7df73ca101b3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-167.1058924
predicted
DarkChem Lite v0.1.0
[M-H]-169.78389
predicted
DeepCCS 1.0 (2019)
[M+H]+167.5086924
predicted
DarkChem Lite v0.1.0
[M+H]+172.14189
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.1724924
predicted
DarkChem Lite v0.1.0
[M+Na]+178.82002
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0014045
ChemSpider
24693630
BindingDB
50497682
ChEMBL
CHEMBL1638
ZINC
ZINC000001611775
Wikipedia
3-Methoxymorphinan
Predicted Properties
PropertyValueSource
Water Solubility0.00272 mg/mLALOGPS
logP3.8ALOGPS
logP3.11Chemaxon
logS-5ALOGPS
pKa (Strongest Basic)10.22Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area21.26 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity77.27 m3·mol-1Chemaxon
Polarizability29.67 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon