Metabolite Salbutamol 4-O-sulfate

Name
Salbutamol 4-O-sulfate
Description
Not Available
Structure
Synonyms
Not Available
UNII
2CX9CN85QM
CAS number
Not Available
Weight
Average: 319.374
Monoisotopic: 319.108958099
Chemical Formula
C13H21NO6S
InChI Key
FPMLHYFHLRTRMB-UHFFFAOYSA-N
InChI
InChI=1S/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19)
IUPAC Name
{4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl}oxidanesulfonic acid
SMILES
CC(C)(C)NCC(O)C1=CC=C(OS(O)(=O)=O)C(CO)=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-7091000000-872b003277c5e9da6fcd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-750a30c71937e38584f3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-bbae28141549cd97fd35
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1190000000-ee081b47f251ade15d59
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-4097000000-f79ccad636d6f94c6a3c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-4950000000-0e96d3ed03b519218943
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9310000000-71cba40b34a5a9ab949f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-187.3371811
predicted
DarkChem Lite v0.1.0
[M-H]-178.16328
predicted
DeepCCS 1.0 (2019)
[M+H]+187.9689811
predicted
DarkChem Lite v0.1.0
[M+H]+180.5213
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.6194811
predicted
DarkChem Lite v0.1.0
[M+Na]+186.61443
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060604
ChemSpider
22568547
ChEBI
186295
Predicted Properties
PropertyValueSource
Water Solubility1.67 mg/mLALOGPS
logP-0.97ALOGPS
logP-0.81Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)-2.1Chemaxon
pKa (Strongest Basic)9.64Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area116.09 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity77.86 m3·mol-1Chemaxon
Polarizability32.05 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon