PubChemLite - Gemilukast (C36H37F2NO5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1F)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=C(C=C3)F)C(=C(N4CCCC(=O)O)C)CCCC(=O)O

InChI

InChI=1S/C36H37F2NO5/c1-24-27(9-5-11-31(24)37)8-3-4-23-44-29-19-15-26(16-20-29)14-17-28-18-21-32(38)35-30(10-6-12-33(40)41)25(2)39(36(28)35)22-7-13-34(42)43/h5,9,11,15-16,18-21H,3-4,6-8,10,12-13,22-23H2,1-2H3,(H,40,41)(H,42,43)

InChIKey

SILHYVDKGHXGBL-UHFFFAOYSA-N

Compound name

4-[1-(3-carboxypropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic 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]+	602.27128	251.2
[M+Na]+	624.25322	259.3
[M-H]-	600.25672	251.6
[M+NH4]+	619.29782	252.8
[M+K]+	640.22716	247.7
[M+H-H2O]+	584.26126	232.8
[M+HCOO]-	646.26220	258.2
[M+CH3COO]-	660.27785	259.7
[M+Na-2H]-	622.23867	240.6
[M]+	601.26345	250.3
[M]-	601.26455	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.27128

251.2

[M+Na]+

624.25322

259.3

[M-H]-

600.25672

251.6

[M+NH4]+

619.29782

252.8

[M+K]+

640.22716

247.7

[M+H-H2O]+

584.26126

232.8

[M+HCOO]-

646.26220

258.2

[M+CH3COO]-

660.27785

259.7

[M+Na-2H]-

622.23867

240.6

[M]+

601.26345

250.3

[M]-

601.26455

250.3

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

Gemilukast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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