Metabolite Montelukast 1, 2-Diol

Name
Montelukast 1, 2-Diol
Description
Not Available
Structure
Synonyms
Not Available
UNII
PV596370Q4
CAS number
Not Available
Weight
Average: 602.183
Monoisotopic: 601.205357042
Chemical Formula
C35H36ClNO4S
InChI Key
UFQIEVSCRCMNLW-SHISVWIYSA-N
InChI
InChI=1S/C35H36ClNO4S/c1-34(41,22-38)30-8-3-2-6-25(30)12-16-32(42-23-35(17-18-35)21-33(39)40)27-7-4-5-24(19-27)9-14-29-15-11-26-10-13-28(36)20-31(26)37-29/h2-11,13-15,19-20,32,38,41H,12,16-18,21-23H2,1H3,(H,39,40)/b14-9+/t32-,34?/m1/s1
IUPAC Name
2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1,2-dihydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid
SMILES
[H]OC(=O)C([H])([H])C1(C([H])([H])S[C@@]([H])(C2=C([H])C([H])=C([H])C(\C([H])=C(/[H])C3=NC4=C(C([H])=C([H])C(Cl)=C4[H])C([H])=C3[H])=C2[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2C(O[H])(C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1200291000-a8e7566d8f5f083e5dd3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0000190000-c78f3c0ff1b917290bdb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1000910000-7fa412b959b2c3a240cd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-6000951000-a6aacacd36abda48a589
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-5400921000-b2f66d931cecdba357aa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfu-4418942000-b6c3b06a4ce33abb041f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1200291000-a8e7566d8f5f083e5dd3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0000190000-c78f3c0ff1b917290bdb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-6000951000-a6aacacd36abda48a589
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1000910000-7fa412b959b2c3a240cd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-5400921000-b2f66d931cecdba357aa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfu-4418942000-b6c3b06a4ce33abb041f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-226.95244
predicted
DeepCCS 1.0 (2019)
[M-H]-226.95244
predicted
DeepCCS 1.0 (2019)
[M-H]-226.95244
predicted
DeepCCS 1.0 (2019)
[M+H]+228.77733
predicted
DeepCCS 1.0 (2019)
[M+H]+228.77733
predicted
DeepCCS 1.0 (2019)
[M+H]+228.77733
predicted
DeepCCS 1.0 (2019)
[M+Na]+234.42726
predicted
DeepCCS 1.0 (2019)
[M+Na]+234.42726
predicted
DeepCCS 1.0 (2019)
[M+Na]+234.42726
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility5.04e-05 mg/mLALOGPS
logP6.36ALOGPS
logP7.45Chemaxon
logS-7.1ALOGPS
pKa (Strongest Acidic)4.4Chemaxon
pKa (Strongest Basic)3.12Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area90.65 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity171.05 m3·mol-1Chemaxon
Polarizability67.15 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon