Metabolite Deslakylebastine

Name
Deslakylebastine
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 218.296
Monoisotopic: 218.13067982
Chemical Formula
C14H18O2
InChI Key
UAIVWKRILRHHTB-UHFFFAOYSA-N
InChI
InChI=1S/C14H18O2/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-10H,4-5H2,1-3H3
IUPAC Name
4-(4-tert-butylphenyl)-4-oxobutanal
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CCC=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fr-0910000000-d936b557423e1437382d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-0900000000-c5806a3c0a42f73d9129
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-2900000000-fed38ffce19fbd4d7ecf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-02aj-1900000000-cbff37f2248c392f897c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-066u-9600000000-d8339ee4c0fdf0854f3a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aos-3900000000-31c97a96dbe617eb77cb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-151.08995
predicted
DeepCCS 1.0 (2019)
[M+H]+153.44795
predicted
DeepCCS 1.0 (2019)
[M+Na]+159.70297
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0271 mg/mLALOGPS
logP4.21ALOGPS
logP2.74Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)15.5Chemaxon
pKa (Strongest Basic)-6.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area34.14 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity65.09 m3·mol-1Chemaxon
Polarizability25.35 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon