PubChemLite - Cinalukast (C23H28N2O3S)

Structural Information

Molecular Formula

SMILES

CCC(CC)(CC(=O)NC1=CC=CC(=C1)/C=C/C2=NC(=CS2)C3CCC3)C(=O)O

InChI

InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+

InChIKey

BZMKNPGKXJAIDV-VAWYXSNFSA-N

Compound name

4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic 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]+	413.18935	202.1
[M+Na]+	435.17129	202.5
[M-H]-	411.17479	207.4
[M+NH4]+	430.21589	205.2
[M+K]+	451.14523	200.4
[M+H-H2O]+	395.17933	187.2
[M+HCOO]-	457.18027	212.7
[M+CH3COO]-	471.19592	224.5
[M+Na-2H]-	433.15674	197.3
[M]+	412.18152	211.5
[M]-	412.18262	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.18935

202.1

[M+Na]+

435.17129

202.5

[M-H]-

411.17479

207.4

[M+NH4]+

430.21589

205.2

[M+K]+

451.14523

200.4

[M+H-H2O]+

395.17933

187.2

[M+HCOO]-

457.18027

212.7

[M+CH3COO]-

471.19592

224.5

[M+Na-2H]-

433.15674

197.3

[M]+

412.18152

211.5

[M]-

412.18262

211.5

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

Cinalukast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe