PubChemLite - Montelukast sulfoxide (C35H36ClNO4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)S(=O)CC5(CC5)CC(=O)O)O

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

InChIKey

QFTNWCBEAVHLQA-XNHCCDLUSA-N

Compound name

2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfinylmethyl]cyclopropyl]acetic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	602.21268	243.7
[M+Na]+	624.19462	259.1
[M+NH4]+	619.23922	251.2
[M+K]+	640.16856	247.8
[M-H]-	600.19812	255.9
[M+Na-2H]-	622.18007	254.8
[M]+	601.20485	251.6
[M]-	601.20595	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.21268

243.7

[M+Na]+

624.19462

259.1

[M+NH4]+

619.23922

251.2

[M+K]+

640.16856

247.8

[M-H]-

600.19812

255.9

[M+Na-2H]-

622.18007

254.8

[M]+

601.20485

251.6

[M]-

601.20595

251.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Montelukast sulfoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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