Metabolite Montelukast metabolite M5a

Name

Montelukast metabolite M5a

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

A2Y3XKQ2H3

CAS number

Not Available

Weight

Average: 602.183
Monoisotopic: 601.205357042

Chemical Formula

C₃₅H₃₆ClNO₄S

InChI Key

CHRNGXJVKOMERP-SIOAQITRSA-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+/m0/s1

IUPAC Name

2-[1-({[(1R,3S)-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

CC(C)(O)C1=CC=CC=C1[C@@H](O)C[C@@H](SCC1(CC(O)=O)CC1)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1

Reactions

Montelukast

Montelukast metabolite M5a

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0159-0500491000-fdf783d82f5742f31098
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gx0-3000193000-4ca5ad5fe878adfc0ca8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0080-3902851000-c76da00815ffa522cef2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014s-4807951000-a14bedd326e60b5dd659
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-3826902000-6001bc71c45e3462a37c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fe3-1703931000-0691a99adbf0f020e9e4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0159-0500491000-fdf783d82f5742f31098
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gx0-3000193000-4ca5ad5fe878adfc0ca8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014s-4807951000-a14bedd326e60b5dd659
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0080-3902851000-c76da00815ffa522cef2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fe3-1703931000-0691a99adbf0f020e9e4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-3826902000-6001bc71c45e3462a37c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	234.9892	predicted	DeepCCS 1.0 (2019)
[M-H]-	234.9892	predicted	DeepCCS 1.0 (2019)
[M+H]+	236.86357	predicted	DeepCCS 1.0 (2019)
[M+H]+	236.86357	predicted	DeepCCS 1.0 (2019)
[M+Na]+	242.46938	predicted	DeepCCS 1.0 (2019)
[M+Na]+	242.46938	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 9016602
ZINC: ZINC000003929149

Predicted Properties

Property	Value	Source
Water Solubility	8.18e-05 mg/mL	ALOGPS
logP	6.28	ALOGPS
logP	7.14	Chemaxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	4.26	Chemaxon
pKa (Strongest Basic)	3.11	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	90.65 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	170.98 m³·mol^-1	Chemaxon
Polarizability	66.14 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Montelukast metabolite M5a

Structure for Montelukast metabolite M5a

Collision Cross Sections (CCS)