PubChemLite - Vemurafenib (C23H18ClF2N3O3S)

Structural Information

Molecular Formula

SMILES

CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F

InChI

InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)

InChIKey

GPXBXXGIAQBQNI-UHFFFAOYSA-N

Compound name

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

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]+	490.07982	210.5
[M+Na]+	512.06176	223.5
[M+NH4]+	507.10636	215.0
[M+K]+	528.03570	216.2
[M-H]-	488.06526	212.0
[M+Na-2H]-	510.04721	216.7
[M]+	489.07199	213.3
[M]-	489.07309	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.07982

210.5

[M+Na]+

512.06176

223.5

[M+NH4]+

507.10636

215.0

[M+K]+

528.03570

216.2

[M-H]-

488.06526

212.0

[M+Na-2H]-

510.04721

216.7

[M]+

489.07199

213.3

[M]-

489.07309

213.3

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

Vemurafenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe