Metabolite Montelukast metabolite M1

Name
Montelukast metabolite M1
Description
Not Available
Structure
Synonyms
Not Available
UNII
YDA2Y2Q9BX
CAS number
Not Available
Weight
Average: 762.307
Monoisotopic: 761.242530408
Chemical Formula
C41H44ClNO9S
InChI Key
SXJRVQZUUOADNS-FCHGAEMMSA-N
InChI
InChI=1S/C41H44ClNO9S/c1-40(2,50)30-9-4-3-7-25(30)13-17-32(27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(42)21-31(26)43-29)53-23-41(18-19-41)22-33(44)51-39-36(47)34(45)35(46)37(52-39)38(48)49/h3-12,14-16,20-21,32,34-37,39,45-47,50H,13,17-19,22-23H2,1-2H3,(H,48,49)/b15-10+/t32-,34+,35+,36-,37+,39?/m1/s1
IUPAC Name
(2S,3S,4S,5R)-6-({2-[1-({[(1R)-1-{3-[(1E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CC(C)(O)C1=CC=CC=C1CC[C@@H](SCC1(CC(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(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/MSsplash10-0006-0101120900-ee39457f048462d8a557
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-1000000900-65433f1c35f5e9a1115b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0v4i-0202390200-e622f998754b5a6fb7e3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-3206519300-1a4d6b88ac7923e11a78
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01vk-1710911400-2186132c55ab3fafd72d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0230-2300579300-b78d283ca5ff43a6601c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-252.43257
predicted
DeepCCS 1.0 (2019)
[M+H]+254.17078
predicted
DeepCCS 1.0 (2019)
[M+Na]+260.45364
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00101 mg/mLALOGPS
logP5.92ALOGPS
logP6.24Chemaxon
logS-5.9ALOGPS
pKa (Strongest Acidic)3.59Chemaxon
pKa (Strongest Basic)2.96Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area166.64 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity201.8 m3·mol-1Chemaxon
Polarizability82.17 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon