Metabolite Norpseudoephedrine

Name
Norpseudoephedrine
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 151.2056
Monoisotopic: 151.099714043
Chemical Formula
C9H13NO
InChI Key
DLNKOYKMWOXYQA-IONNQARKSA-N
InChI
InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1
IUPAC Name
(1S,2S)-2-amino-1-phenylpropan-1-ol
SMILES
C[C@H](N)[C@@H](O)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052f-9600000000-b39c5f4d78772cae806e
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-001i-0900000000-9328dcfcdf413ede75cf
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-001i-0900000000-4bd8a0fd17615a975ddb
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00lr-0900000000-c6e1b1075ad99c7782a9
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-014i-0900000000-b80b543c7e0ed64fbb8a
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-014i-1900000000-e2778a810136c5c41a2a
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-014i-3900000000-017b8a3d7e5380197d31
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0900000000-ffa84cc0fde2af9e0ad9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aou-2900000000-14d85667698155ac6f63
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-4900000000-36001f01c83ff9d73502
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9500000000-d363ce0590ab9ff2aa56
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9200000000-fbc0780420b307fd5edb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05r3-9700000000-9fc127f1616542285f45
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0900000000-ffa84cc0fde2af9e0ad9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aou-2900000000-14d85667698155ac6f63
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-4900000000-36001f01c83ff9d73502
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9500000000-d363ce0590ab9ff2aa56
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05r3-9700000000-9fc127f1616542285f45
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9200000000-fbc0780420b307fd5edb
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]-134.4443887
predicted
DarkChem Lite v0.1.0
[M-H]-136.83092
predicted
DeepCCS 1.0 (2019)
[M-H]-134.4443887
predicted
DarkChem Lite v0.1.0
[M-H]-136.83092
predicted
DeepCCS 1.0 (2019)
[M+H]+135.1440887
predicted
DarkChem Lite v0.1.0
[M+H]+139.22649
predicted
DeepCCS 1.0 (2019)
[M+H]+135.1440887
predicted
DarkChem Lite v0.1.0
[M+H]+139.22649
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.4157887
predicted
DarkChem Lite v0.1.0
[M+Na]+145.22609
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.4157887
predicted
DarkChem Lite v0.1.0
[M+Na]+145.22609
predicted
DeepCCS 1.0 (2019)
KEGG Compound
C08300
ChemSpider
390189
BindingDB
50405615
ChEBI
4109
ChEMBL
CHEMBL1412041
ZINC
ZINC000000001100
Wikipedia
Norpseudoephedrine
Predicted Properties
PropertyValueSource
Water Solubility20.6 mg/mLALOGPS
logP0.57ALOGPS
logP0.89Chemaxon
logS-0.87ALOGPS
pKa (Strongest Acidic)13.9Chemaxon
pKa (Strongest Basic)9.37Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area46.25 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity44.91 m3·mol-1Chemaxon
Polarizability16.88 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon