PubChemLite - Montelukast (C35H36ClNO3S)

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)SCC5(CC5)CC(=O)O)O

InChI

InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(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-/m1/s1

InChIKey

UCHDWCPVSPXUMX-TZIWLTJVSA-N

Compound name

2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]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]+	586.21773	242.8
[M+Na]+	608.19967	259.0
[M+NH4]+	603.24427	251.2
[M+K]+	624.17361	246.5
[M-H]-	584.20317	255.8
[M+Na-2H]-	606.18512	254.4
[M]+	585.20990	251.1
[M]-	585.21100	251.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.21773

242.8

[M+Na]+

608.19967

259.0

[M+NH4]+

603.24427

251.2

[M+K]+

624.17361

246.5

[M-H]-

584.20317

255.8

[M+Na-2H]-

606.18512

254.4

[M]+

585.20990

251.1

[M]-

585.21100

251.1

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

Montelukast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe