PubChemLite - Ripretinib (C24H21BrFN5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC(=NC=C2C=C(C1=O)C3=CC(=C(C=C3Br)F)NC(=O)NC4=CC=CC=C4)NC

InChI

InChI=1S/C24H21BrFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33)

InChIKey

CEFJVGZHQAGLHS-UHFFFAOYSA-N

Compound name

1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea

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]+	510.09355	213.8
[M+Na]+	532.07549	218.4
[M+NH4]+	527.12009	215.7
[M+K]+	548.04943	216.0
[M-H]-	508.07899	217.5
[M+Na-2H]-	530.06094	217.9
[M]+	509.08572	214.3
[M]-	509.08682	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.09355

213.8

[M+Na]+

532.07549

218.4

[M+NH4]+

527.12009

215.7

[M+K]+

548.04943

216.0

[M-H]-

508.07899

217.5

[M+Na-2H]-

530.06094

217.9

[M]+

509.08572

214.3

[M]-

509.08682

214.3

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

Ripretinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe