PubChemLite - N-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1h-benzo[c][1,7]naphthyridin-1-yl)-5-fluoro-n-methyl-isoindoline-2-carboxamide (C22H19F3N4O2)

Structural Information

Molecular Formula

SMILES

CN(C1CNCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)N4CC5=C(C4)C=C(C=C5)F

InChI

InChI=1S/C22H19F3N4O2/c1-28(22(31)29-9-11-2-3-13(23)4-12(11)10-29)19-8-26-7-18-20(19)14-5-16(24)17(25)6-15(14)21(30)27-18/h2-6,19,26H,7-10H2,1H3,(H,27,30)

InChIKey

XLFPUNKSEDXHDB-UHFFFAOYSA-N

Compound name

N-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl)-5-fluoro-N-methyl-1,3-dihydroisoindole-2-carboxamide

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]+	429.15328	200.6
[M+Na]+	451.13522	209.2
[M-H]-	427.13872	201.1
[M+NH4]+	446.17982	210.1
[M+K]+	467.10916	200.6
[M+H-H2O]+	411.14326	188.0
[M+HCOO]-	473.14420	208.5
[M+CH3COO]-	487.15985	207.1
[M+Na-2H]-	449.12067	198.5
[M]+	428.14545	194.2
[M]-	428.14655	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.15328

200.6

[M+Na]+

451.13522

209.2

[M-H]-

427.13872

201.1

[M+NH4]+

446.17982

210.1

[M+K]+

467.10916

200.6

[M+H-H2O]+

411.14326

188.0

[M+HCOO]-

473.14420

208.5

[M+CH3COO]-

487.15985

207.1

[M+Na-2H]-

449.12067

198.5

[M]+

428.14545

194.2

[M]-

428.14655

194.2

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

N-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1h-benzo[c][1,7]naphthyridin-1-yl)-5-fluoro-n-methyl-isoindoline-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe