PubChemLite - Oglemilast (C20H13Cl2F2N3O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)OC3=C(C=CC(=C23)C(=O)NC4=C(C=NC=C4Cl)Cl)OC(F)F

InChI

InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28)

InChIKey

OKFDRAHPFKMAJH-UHFFFAOYSA-N

Compound name

N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)-8-(methanesulfonamido)dibenzofuran-1-carboxamide

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]+	515.99938	209.5
[M+Na]+	537.98132	221.0
[M-H]-	513.98482	216.0
[M+NH4]+	533.02592	218.8
[M+K]+	553.95526	216.1
[M+H-H2O]+	497.98936	202.1
[M+HCOO]-	559.99030	214.8
[M+CH3COO]-	574.00595	241.1
[M+Na-2H]-	535.96677	212.4
[M]+	514.99155	220.4
[M]-	514.99265	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.99938

209.5

[M+Na]+

537.98132

221.0

[M-H]-

513.98482

216.0

[M+NH4]+

533.02592

218.8

[M+K]+

553.95526

216.1

[M+H-H2O]+

497.98936

202.1

[M+HCOO]-

559.99030

214.8

[M+CH3COO]-

574.00595

241.1

[M+Na-2H]-

535.96677

212.4

[M]+

514.99155

220.4

[M]-

514.99265

220.4

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

Oglemilast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe