PubChemLite - Pranlukast (C27H23N5O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5

InChI

InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)

InChIKey

NBQKINXMPLXUET-UHFFFAOYSA-N

Compound name

N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide

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]+	482.18230	213.9
[M+Na]+	504.16424	220.8
[M-H]-	480.16774	222.1
[M+NH4]+	499.20884	215.0
[M+K]+	520.13818	213.9
[M+H-H2O]+	464.17228	200.0
[M+HCOO]-	526.17322	230.7
[M+CH3COO]-	540.18887	220.7
[M+Na-2H]-	502.14969	217.5
[M]+	481.17447	217.4
[M]-	481.17557	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.18230

213.9

[M+Na]+

504.16424

220.8

[M-H]-

480.16774

222.1

[M+NH4]+

499.20884

215.0

[M+K]+

520.13818

213.9

[M+H-H2O]+

464.17228

200.0

[M+HCOO]-

526.17322

230.7

[M+CH3COO]-

540.18887

220.7

[M+Na-2H]-

502.14969

217.5

[M]+

481.17447

217.4

[M]-

481.17557

217.4

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

Pranlukast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe