PubChemLite - Masilukast (C31H32F3N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)C(=O)NC[C@H](C)CC(F)(F)F)C)OC

InChI

InChI=1S/C31H32F3N3O5S/c1-19(16-31(32,33)34)17-35-29(38)22-11-12-26-25(14-22)24(18-37(26)3)13-21-9-10-23(15-27(21)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-12,14-15,18-19H,13,16-17H2,1-4H3,(H,35,38)(H,36,39)/t19-/m1/s1

InChIKey

ULMFXAMQUGLVGA-LJQANCHMSA-N

Compound name

3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]indole-5-carboxamide

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]+	616.20878	246.6
[M+Na]+	638.19072	251.8
[M-H]-	614.19422	252.1
[M+NH4]+	633.23532	249.6
[M+K]+	654.16466	246.4
[M+H-H2O]+	598.19876	234.6
[M+HCOO]-	660.19970	256.0
[M+CH3COO]-	674.21535	265.2
[M+Na-2H]-	636.17617	244.2
[M]+	615.20095	251.6
[M]-	615.20205	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.20878

246.6

[M+Na]+

638.19072

251.8

[M-H]-

614.19422

252.1

[M+NH4]+

633.23532

249.6

[M+K]+

654.16466

246.4

[M+H-H2O]+

598.19876

234.6

[M+HCOO]-

660.19970

256.0

[M+CH3COO]-

674.21535

265.2

[M+Na-2H]-

636.17617

244.2

[M]+

615.20095

251.6

[M]-

615.20205

251.6

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

Masilukast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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