Flezurafenib (C26H21FN4O3)

Structural Information

Molecular Formula

SMILES

C1CC(=O)NC2=NC=CC(=C21)OC3=CC4=C(C=C3)OC[C@@H](C4)C5=NC=C(N5)C6=CC=C(C=C6)F

InChI

InChI=1S/C26H21FN4O3/c27-18-3-1-15(2-4-18)21-13-29-25(30-21)17-11-16-12-19(5-7-22(16)33-14-17)34-23-9-10-28-26-20(23)6-8-24(32)31-26/h1-5,7,9-10,12-13,17H,6,8,11,14H2,(H,29,30)(H,28,31,32)/t17-/m1/s1

InChIKey

TWJSMWXWCWQPRO-QGZVFWFLSA-N

Compound name

5-[[(3S)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

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]+	457.167036	209.6
[M+Na]+	479.148978	216.2
[M-H]-	455.152484	215.1
[M+NH4]+	474.193583	212.4
[M+K]+	495.122918	207.6
[M+H-H2O]+	439.157020	195.2
[M+HCOO]-	501.157961	216.5
[M+CH3COO]-	515.173611	214.9
[M+Na-2H]-	477.134426	208.6
[M]+	456.15921142	203.7
[M]-	456.16030858	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.167036

209.6

[M+Na]+

479.148978

216.2

[M-H]-

455.152484

215.1

[M+NH4]+

474.193583

212.4

[M+K]+

495.122918

207.6

[M+H-H2O]+

439.157020

195.2

[M+HCOO]-

501.157961

216.5

[M+CH3COO]-

515.173611

214.9

[M+Na-2H]-

477.134426

208.6

[M]+

456.15921142

203.7

[M]-

456.16030858

203.7

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

Flezurafenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe