PubChemLite - Luxeptinib (C25H17F4N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(N1)C2=C3C(=C(C=C2)C4=C(C=C(C=C4)NC(=O)NC5=C(C=C(C=C5F)F)F)F)CNC3=O

InChI

InChI=1S/C25H17F4N5O2/c1-11-9-30-23(32-11)16-5-4-14(17-10-31-24(35)21(16)17)15-3-2-13(8-18(15)27)33-25(36)34-22-19(28)6-12(26)7-20(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)

InChIKey

MWHHJYUHCZWSLS-UHFFFAOYSA-N

Compound name

1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,4,6-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]+	496.13912	210.8
[M+Na]+	518.12106	219.0
[M+NH4]+	513.16566	212.5
[M+K]+	534.09500	216.7
[M-H]-	494.12456	210.4
[M+Na-2H]-	516.10651	213.5
[M]+	495.13129	211.2
[M]-	495.13239	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.13912

210.8

[M+Na]+

518.12106

219.0

[M+NH4]+

513.16566

212.5

[M+K]+

534.09500

216.7

[M-H]-

494.12456

210.4

[M+Na-2H]-

516.10651

213.5

[M]+

495.13129

211.2

[M]-

495.13239

211.2

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

Luxeptinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe