Metabolite Deformylated formoterol metabolite sulfate conjugate

Name
Deformylated formoterol metabolite sulfate conjugate
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 396.46
Monoisotopic: 396.135507675
Chemical Formula
C18H24N2O6S
InChI Key
ZFPCNGTVBSOYSL-UHFFFAOYSA-N
InChI
InChI=1S/C18H24N2O6S/c1-12(9-13-3-6-15(25-2)7-4-13)20-11-17(21)14-5-8-18(16(19)10-14)26-27(22,23)24/h3-8,10,12,17,20-21H,9,11,19H2,1-2H3,(H,22,23,24)
IUPAC Name
2-azaniumyl-4-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl sulfate
SMILES
COC1=CC=C(CC(C)NCC(O)C2=CC([NH3+])=C(OS([O-])(=O)=O)C=C2)C=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-185.66599
predicted
DeepCCS 1.0 (2019)
[M+H]+188.92604
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.80235
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0121 mg/mLALOGPS
logP0.65ALOGPS
logP0.35Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)-2.8Chemaxon
pKa (Strongest Basic)9.75Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area135.56 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity111.3 m3·mol-1Chemaxon
Polarizability39.87 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon