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	228.3
[M+Na]+	608.19967	233.0
[M-H]-	584.20317	235.7
[M+NH4]+	603.24427	228.2
[M+K]+	624.17361	225.0
[M+H-H2O]+	568.20771	219.4
[M+HCOO]-	630.20865	231.6
[M+CH3COO]-	644.22430	250.7
[M+Na-2H]-	606.18512	227.5
[M]+	585.20990	235.7
[M]-	585.21100	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.21773

228.3

[M+Na]+

608.19967

233.0

[M-H]-

584.20317

235.7

[M+NH4]+

603.24427

228.2

[M+K]+

624.17361

225.0

[M+H-H2O]+

568.20771

219.4

[M+HCOO]-

630.20865

231.6

[M+CH3COO]-

644.22430

250.7

[M+Na-2H]-

606.18512

227.5

[M]+

585.20990

235.7

[M]-

585.21100

235.7

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

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