PubChemLite - Bmy 43748 (C22H19F3N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)C(=CN(C2=NC(=C1F)N3CC4CCC3CN4)C5=C(C=C(C=C5)F)F)C(=O)O

InChI

InChI=1S/C22H19F3N4O3/c1-10-17-19(30)14(22(31)32)9-29(16-5-2-11(23)6-15(16)24)20(17)27-21(18(10)25)28-8-12-3-4-13(28)7-26-12/h2,5-6,9,12-13,26H,3-4,7-8H2,1H3,(H,31,32)

InChIKey

SLKUQGFJSJAACW-UHFFFAOYSA-N

Compound name

7-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

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]+	445.14821	207.6
[M+Na]+	467.13015	214.7
[M-H]-	443.13365	200.7
[M+NH4]+	462.17475	215.0
[M+K]+	483.10409	206.6
[M+H-H2O]+	427.13819	193.5
[M+HCOO]-	489.13913	205.2
[M+CH3COO]-	503.15478	211.0
[M+Na-2H]-	465.11560	209.9
[M]+	444.14038	205.2
[M]-	444.14148	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.14821

207.6

[M+Na]+

467.13015

214.7

[M-H]-

443.13365

200.7

[M+NH4]+

462.17475

215.0

[M+K]+

483.10409

206.6

[M+H-H2O]+

427.13819

193.5

[M+HCOO]-

489.13913

205.2

[M+CH3COO]-

503.15478

211.0

[M+Na-2H]-

465.11560

209.9

[M]+

444.14038

205.2

[M]-

444.14148

205.2

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

Bmy 43748

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe