Metabolite Tamsulosin M-3 Metabolite

Name
Tamsulosin M-3 Metabolite
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
YPH33XH8PL
CAS number
Not Available
Weight
Average: 424.51
Monoisotopic: 424.166807804
Chemical Formula
C20H28N2O6S
InChI Key
VGTTUYQIYLNEKU-CQSZACIVSA-N
InChI
InChI=1S/C20H28N2O6S/c1-4-27-17-8-6-16(23)13-19(17)28-10-9-22-14(2)11-15-5-7-18(26-3)20(12-15)29(21,24)25/h5-8,12-14,22-23H,4,9-11H2,1-3H3,(H2,21,24,25)/t14-/m1/s1
IUPAC Name
5-[(2R)-2-{[2-(2-ethoxy-5-hydroxyphenoxy)ethyl]amino}propyl]-2-methoxybenzene-1-sulfonamide
SMILES
CCOC1=CC=C(O)C=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1273900000-84c2998301e04e6f975f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0570-0091600000-c08d5fd4e9102082ee73
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00vi-0493100000-00611f4a20623f4be6e1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0axs-0393200000-78dee9697603a4c18a03
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05i0-1902100000-8464bf209a836b96fcdb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1291100000-2ce806a23fc462dbb6fa
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-194.70256
predicted
DeepCCS 1.0 (2019)
[M+H]+197.06056
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.49991
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0425 mg/mLALOGPS
logP2.53ALOGPS
logP1.52Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)9.71Chemaxon
pKa (Strongest Basic)9.19Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area120.11 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity110.85 m3·mol-1Chemaxon
Polarizability44.99 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon