PubChemLite - Chembl327280 (C19H23FN4O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)N1C=C(C(=O)C2=CC(=C(N=C21)N3C[C@H]4C[C@@H]3CN4C)F)C(=O)O

InChI

InChI=1S/C19H23FN4O3/c1-19(2,3)24-9-13(18(26)27)15(25)12-6-14(20)17(21-16(12)24)23-8-10-5-11(23)7-22(10)4/h6,9-11H,5,7-8H2,1-4H3,(H,26,27)/t10-,11-/m1/s1

InChIKey

BLTOUIJEKRIANI-GHMZBOCLSA-N

Compound name

1-tert-butyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-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]+	375.18268	193.8
[M+Na]+	397.16462	203.6
[M-H]-	373.16812	194.4
[M+NH4]+	392.20922	206.7
[M+K]+	413.13856	198.3
[M+H-H2O]+	357.17266	185.8
[M+HCOO]-	419.17360	203.1
[M+CH3COO]-	433.18925	219.6
[M+Na-2H]-	395.15007	191.0
[M]+	374.17485	195.1
[M]-	374.17595	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.18268

193.8

[M+Na]+

397.16462

203.6

[M-H]-

373.16812

194.4

[M+NH4]+

392.20922

206.7

[M+K]+

413.13856

198.3

[M+H-H2O]+

357.17266

185.8

[M+HCOO]-

419.17360

203.1

[M+CH3COO]-

433.18925

219.6

[M+Na-2H]-

395.15007

191.0

[M]+

374.17485

195.1

[M]-

374.17595

195.1

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

Chembl327280

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe