Metabolite Montelukast metabolite M2a

Name
Montelukast metabolite M2a
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 602.183
Monoisotopic: 601.205357042
Chemical Formula
C35H36ClNO4S
InChI Key
QFTNWCBEAVHLQA-XNHCCDLUSA-N
InChI
InChI=1S/C35H36ClNO4S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(42(41)23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-,42?/m1/s1
IUPAC Name
2-(1-{[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfinyl]methyl}cyclopropyl)acetic acid
SMILES
CC(C)(O)C1=CC=CC=C1CC[C@@H]([S+]([O-])CC1(CC(O)=O)CC1)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00yi-0000982000-08c0fa94e7a1a787b547
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-3600294000-5ebc1fa892eb69ad01fe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1003931000-7ced8a520a7fbc67d946
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ffc-5900623000-0a5e2e9f9b29d6694e69
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-6500902000-caca96218a265f596d08
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00e9-0022901000-4ae9a10816c6fb0149fc
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-232.19695
predicted
DeepCCS 1.0 (2019)
[M-H]-232.19695
predicted
DeepCCS 1.0 (2019)
[M-H]-232.19695
predicted
DeepCCS 1.0 (2019)
[M+H]+234.07928
predicted
DeepCCS 1.0 (2019)
[M+H]+234.07928
predicted
DeepCCS 1.0 (2019)
[M+H]+234.07928
predicted
DeepCCS 1.0 (2019)
[M+Na]+239.68509
predicted
DeepCCS 1.0 (2019)
[M+Na]+239.68509
predicted
DeepCCS 1.0 (2019)
[M+Na]+239.68509
predicted
DeepCCS 1.0 (2019)
ChemSpider
32700733
ChEMBL
CHEMBL3526238
Predicted Properties
PropertyValueSource
Water Solubility0.000601 mg/mLALOGPS
logP5.58ALOGPS
logP6.5Chemaxon
logS-6ALOGPS
pKa (Strongest Acidic)4.09Chemaxon
pKa (Strongest Basic)3.09Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area87.49 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity171.11 m3·mol-1Chemaxon
Polarizability66.06 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon