PubChemLite - Lirafugratinib (C28H24FN7O2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NC=C1)OC2=C(C=C(C=C2)C3=C(N(C4=NC=NC(=C34)N)C)C5=CC=C(C=C5)NC(=O)C(=C)C)F

InChI

InChI=1S/C28H24FN7O2/c1-15(2)27(37)35-19-8-5-17(6-9-19)24-22(23-25(30)32-14-33-26(23)36(24)4)18-7-10-21(20(29)13-18)38-28-31-12-11-16(3)34-28/h5-14H,1H2,2-4H3,(H,35,37)(H2,30,32,33)

InChIKey

XOQVZSSDIQQUGO-UHFFFAOYSA-N

Compound name

N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

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]+	510.20482	224.9
[M+Na]+	532.18676	240.4
[M+NH4]+	527.23136	228.2
[M+K]+	548.16070	235.1
[M-H]-	508.19026	230.1
[M+Na-2H]-	530.17221	233.2
[M]+	509.19699	228.4
[M]-	509.19809	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.20482

224.9

[M+Na]+

532.18676

240.4

[M+NH4]+

527.23136

228.2

[M+K]+

548.16070

235.1

[M-H]-

508.19026

230.1

[M+Na-2H]-

530.17221

233.2

[M]+

509.19699

228.4

[M]-

509.19809

228.4

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

Lirafugratinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe