PubChemLite - Luvometinib (C26H22F2IN5O4S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=C(C1=O)F)NC3=C(C=C(C=C3)I)F)C(=O)N(N=C2C4=CC(=CC=C4)NS(=O)(=O)C5CC5)C6CC6

InChI

InChI=1S/C26H22F2IN5O4S/c1-33-24-20(23(21(28)26(33)36)30-19-10-5-14(29)12-18(19)27)25(35)34(16-6-7-16)31-22(24)13-3-2-4-15(11-13)32-39(37,38)17-8-9-17/h2-5,10-12,16-17,30,32H,6-9H2,1H3

InChIKey

RJFDJJABNSVLRB-UHFFFAOYSA-N

Compound name

N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide

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]+	666.04778	231.0
[M+Na]+	688.02972	233.9
[M-H]-	664.03322	232.7
[M+NH4]+	683.07432	220.8
[M+K]+	704.00366	229.7
[M+H-H2O]+	648.03776	218.3
[M+HCOO]-	710.03870	237.4
[M+CH3COO]-	724.05435	231.0
[M+Na-2H]-	686.01517	220.4
[M]+	665.03995	233.6
[M]-	665.04105	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.04778

231.0

[M+Na]+

688.02972

233.9

[M-H]-

664.03322

232.7

[M+NH4]+

683.07432

220.8

[M+K]+

704.00366

229.7

[M+H-H2O]+

648.03776

218.3

[M+HCOO]-

710.03870

237.4

[M+CH3COO]-

724.05435

231.0

[M+Na-2H]-

686.01517

220.4

[M]+

665.03995

233.6

[M]-

665.04105

233.6

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

Luvometinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe