Montelukast-d6 Bis-sulfide (mixture of diastereomers)

Analyte Name

Montelukast-d6 Bis-sulfide (mixture of diastereomers)

Molecular Formula

C41 D6 H40 Cl N O5 S2

Molecular Weight

738.428

Accurate Mass

737.288

SMILES

[2H]C([2H])([2H])C(O)(c1ccccc1CC[C@@H](SCC2(CC(=O)O)CC2)c3cccc(c3)C(Cc4ccc5ccc(Cl)cc5n4)SCC6(CC(=O)O)CC6)C([2H])([2H])[2H]

InChI

InChI=1S/C41H46ClNO5S2/c1-39(2,48)33-9-4-3-6-27(33)12-15-35(49-25-40(16-17-40)23-37(44)45)29-7-5-8-30(20-29)36(50-26-41(18-19-41)24-38(46)47)22-32-14-11-28-10-13-31(42)21-34(28)43-32/h3-11,13-14,20-21,35-36,48H,12,15-19,22-26H2,1-2H3,(H,44,45)(H,46,47)/t35-,36?/m1/s1/i1D3,2D3

IUPAC

2-[1-[[(1R)-1-[3-[1-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

Unlabelled CAS Number

1242260-05-4

SIL Type

Deuterium

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat