PubChemLite - Lumacaftor (C24H18F2N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)O

InChI

InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)

InChIKey

UFSKUSARDNFIRC-UHFFFAOYSA-N

Compound name

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]benzoic 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]+	453.12566	197.1
[M+Na]+	475.10760	207.2
[M-H]-	451.11110	208.0
[M+NH4]+	470.15220	202.7
[M+K]+	491.08154	205.1
[M+H-H2O]+	435.11564	188.0
[M+HCOO]-	497.11658	211.5
[M+CH3COO]-	511.13223	206.3
[M+Na-2H]-	473.09305	199.2
[M]+	452.11783	201.4
[M]-	452.11893	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.12566

197.1

[M+Na]+

475.10760

207.2

[M-H]-

451.11110

208.0

[M+NH4]+

470.15220

202.7

[M+K]+

491.08154

205.1

[M+H-H2O]+

435.11564

188.0

[M+HCOO]-

497.11658

211.5

[M+CH3COO]-

511.13223

206.3

[M+Na-2H]-

473.09305

199.2

[M]+

452.11783

201.4

[M]-

452.11893

201.4

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

Lumacaftor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe