PubChemLite - Posenacaftor (C27H27NO5)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=C(C=C1)O[C@H](C)C3CCOCC3)C(=CC(=N2)C4=C(C5=CC=CC=C5O4)C)C(=O)O

InChI

InChI=1S/C27H27NO5/c1-15-8-9-23(32-17(3)18-10-12-31-13-11-18)24-20(27(29)30)14-21(28-25(15)24)26-16(2)19-6-4-5-7-22(19)33-26/h4-9,14,17-18H,10-13H2,1-3H3,(H,29,30)/t17-/m1/s1

InChIKey

QUDOHCFOJCNKPK-QGZVFWFLSA-N

Compound name

8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylic 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]+	446.19621	209.1
[M+Na]+	468.17815	215.6
[M-H]-	444.18165	219.3
[M+NH4]+	463.22275	216.6
[M+K]+	484.15209	212.9
[M+H-H2O]+	428.18619	199.2
[M+HCOO]-	490.18713	221.4
[M+CH3COO]-	504.20278	217.4
[M+Na-2H]-	466.16360	207.5
[M]+	445.18838	212.4
[M]-	445.18948	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.19621

209.1

[M+Na]+

468.17815

215.6

[M-H]-

444.18165

219.3

[M+NH4]+

463.22275

216.6

[M+K]+

484.15209

212.9

[M+H-H2O]+

428.18619

199.2

[M+HCOO]-

490.18713

221.4

[M+CH3COO]-

504.20278

217.4

[M+Na-2H]-

466.16360

207.5

[M]+

445.18838

212.4

[M]-

445.18948

212.4

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

Posenacaftor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe