PubChemLite - 1,8-naphthyridine-3-carboxylic acid, 7-(2,5-diazabicyclo[2.2.1]hept-2-yl)-6-fluoro-1-(2-fluoro-1,1-dimethylethyl)-1,4-dihydro-4-oxo- (C18H20F2N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)(CF)N1C=C(C(=O)C2=CC(=C(N=C21)N3CC4CC3CN4)F)C(=O)O

InChI

InChI=1S/C18H20F2N4O3/c1-18(2,8-19)24-7-12(17(26)27)14(25)11-4-13(20)16(22-15(11)24)23-6-9-3-10(23)5-21-9/h4,7,9-10,21H,3,5-6,8H2,1-2H3,(H,26,27)

InChIKey

VESFXPFAQNEBMJ-UHFFFAOYSA-N

Compound name

7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-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]+	379.15764	191.1
[M+Na]+	401.13958	200.1
[M-H]-	377.14308	188.9
[M+NH4]+	396.18418	202.8
[M+K]+	417.11352	193.8
[M+H-H2O]+	361.14762	182.3
[M+HCOO]-	423.14856	198.3
[M+CH3COO]-	437.16421	216.4
[M+Na-2H]-	399.12503	188.7
[M]+	378.14981	189.1
[M]-	378.15091	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.15764

191.1

[M+Na]+

401.13958

200.1

[M-H]-

377.14308

188.9

[M+NH4]+

396.18418

202.8

[M+K]+

417.11352

193.8

[M+H-H2O]+

361.14762

182.3

[M+HCOO]-

423.14856

198.3

[M+CH3COO]-

437.16421

216.4

[M+Na-2H]-

399.12503

188.7

[M]+

378.14981

189.1

[M]-

378.15091

189.1

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

1,8-naphthyridine-3-carboxylic acid, 7-(2,5-diazabicyclo[2.2.1]hept-2-yl)-6-fluoro-1-(2-fluoro-1,1-dimethylethyl)-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe