PubChemLite - Brimarafenib (C24H17F3N4O4)

Structural Information

Molecular Formula

SMILES

C1CC(=O)NC2=NC=CC(=C21)OC3=CC4=C(C=C3)O[C@H]5[C@@H]4[C@@H]5NC(=O)NC6=CC(=C(C=C6F)F)F

InChI

InChI=1S/C24H17F3N4O4/c25-13-8-15(27)16(9-14(13)26)29-24(33)31-21-20-12-7-10(1-3-17(12)35-22(20)21)34-18-5-6-28-23-11(18)2-4-19(32)30-23/h1,3,5-9,20-22H,2,4H2,(H,28,30,32)(H2,29,31,33)/t20-,21-,22-/m0/s1

InChIKey

USMWOBMHNWNPAP-FKBYEOEOSA-N

Compound name

1-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea

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]+	483.12746	205.3
[M+Na]+	505.10940	215.6
[M-H]-	481.11290	211.1
[M+NH4]+	500.15400	207.9
[M+K]+	521.08334	207.4
[M+H-H2O]+	465.11744	193.9
[M+HCOO]-	527.11838	216.8
[M+CH3COO]-	541.13403	212.1
[M+Na-2H]-	503.09485	205.6
[M]+	482.11963	205.7
[M]-	482.12073	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.12746

205.3

[M+Na]+

505.10940

215.6

[M-H]-

481.11290

211.1

[M+NH4]+

500.15400

207.9

[M+K]+

521.08334

207.4

[M+H-H2O]+

465.11744

193.9

[M+HCOO]-

527.11838

216.8

[M+CH3COO]-

541.13403

212.1

[M+Na-2H]-

503.09485

205.6

[M]+

482.11963

205.7

[M]-

482.12073

205.7

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

Brimarafenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe