Metabolite 21-Hydroxymontelukast

Name
21-Hydroxymontelukast
Description
Not Available
Structure
Synonyms
Not Available
UNII
D554UP7RBJ
CAS number
Not Available
Weight
Average: 602.183
Monoisotopic: 601.205357042
Chemical Formula
C35H36ClNO4S
InChI Key
CHRNGXJVKOMERP-FPUIOERCSA-N
InChI
InChI=1S/C35H36ClNO4S/c1-34(2,41)29-9-4-3-8-28(29)31(38)20-32(42-22-35(16-17-35)21-33(39)40)25-7-5-6-23(18-25)10-14-27-15-12-24-11-13-26(36)19-30(24)37-27/h3-15,18-19,31-32,38,41H,16-17,20-22H2,1-2H3,(H,39,40)/b14-10+/t31-,32-/m1/s1
IUPAC Name
2-[1-({[(1R,3R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-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])(O[H])C2=C([H])C([H])=C([H])C([H])=C2C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0500491000-fdf783d82f5742f31098
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gx0-3000193000-4ca5ad5fe878adfc0ca8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0080-3902851000-c76da00815ffa522cef2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014s-4807951000-a14bedd326e60b5dd659
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fe3-1703931000-0691a99adbf0f020e9e4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3826902000-6001bc71c45e3462a37c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0500491000-fdf783d82f5742f31098
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gx0-3000193000-4ca5ad5fe878adfc0ca8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0080-3902851000-c76da00815ffa522cef2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014s-4807951000-a14bedd326e60b5dd659
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3826902000-6001bc71c45e3462a37c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fe3-1703931000-0691a99adbf0f020e9e4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-234.6963
predicted
DeepCCS 1.0 (2019)
[M-H]-234.6963
predicted
DeepCCS 1.0 (2019)
[M+H]+236.56366
predicted
DeepCCS 1.0 (2019)
[M+H]+236.56366
predicted
DeepCCS 1.0 (2019)
[M+Na]+242.1695
predicted
DeepCCS 1.0 (2019)
[M+Na]+242.1695
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility8.18e-05 mg/mLALOGPS
logP6.28ALOGPS
logP7.14Chemaxon
logS-6.9ALOGPS
pKa (Strongest Acidic)4.26Chemaxon
pKa (Strongest Basic)3.11Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area90.65 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity170.98 m3·mol-1Chemaxon
Polarizability66.41 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon