PubChemLite - Chembl1196042 (C19H23FN4O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2C[C@@H](N1)CN2C3=C(C=C4C(=O)C(=CN(C4=N3)C(C)(C)C)C(=O)O)F

InChI

InChI=1S/C19H23FN4O3/c1-9-14-5-10(21-9)7-23(14)17-13(20)6-11-15(25)12(18(26)27)8-24(16(11)22-17)19(2,3)4/h6,8-10,14,21H,5,7H2,1-4H3,(H,26,27)/t9-,10-,14-/m1/s1

InChIKey

FAUSGXJWEYEXJW-GPCCPHFNSA-N

Compound name

1-tert-butyl-6-fluoro-7-[(1R,4R,6R)-6-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	194.1
[M+Na]+	397.16462	203.6
[M-H]-	373.16812	193.5
[M+NH4]+	392.20922	206.4
[M+K]+	413.13856	197.6
[M+H-H2O]+	357.17266	186.5
[M+HCOO]-	419.17360	202.0
[M+CH3COO]-	433.18925	217.4
[M+Na-2H]-	395.15007	191.1
[M]+	374.17485	193.8
[M]-	374.17595	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.18268

194.1

[M+Na]+

397.16462

203.6

[M-H]-

373.16812

193.5

[M+NH4]+

392.20922

206.4

[M+K]+

413.13856

197.6

[M+H-H2O]+

357.17266

186.5

[M+HCOO]-

419.17360

202.0

[M+CH3COO]-

433.18925

217.4

[M+Na-2H]-

395.15007

191.1

[M]+

374.17485

193.8

[M]-

374.17595

193.8

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

Chembl1196042

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe