PubChemLite - Pobilukast (C26H34O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCCCCCCCC2=CC=CC=C2[C@H]([C@H](C(=O)O)O)SCCC(=O)O

InChI

InChI=1S/C26H34O5S/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31)/t24-,25-/m1/s1

InChIKey

PZIFPMYXXCAOCC-JWQCQUIFSA-N

Compound name

(2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic 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]+	459.21998	211.6
[M+Na]+	481.20192	219.3
[M+NH4]+	476.24652	215.4
[M+K]+	497.17586	211.9
[M-H]-	457.20542	212.0
[M+Na-2H]-	479.18737	214.2
[M]+	458.21215	212.9
[M]-	458.21325	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.21998

211.6

[M+Na]+

481.20192

219.3

[M+NH4]+

476.24652

215.4

[M+K]+

497.17586

211.9

[M-H]-

457.20542

212.0

[M+Na-2H]-

479.18737

214.2

[M]+

458.21215

212.9

[M]-

458.21325

212.9

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

Pobilukast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe