PubChemLite - Chembl1189817 (C19H23FN4O3)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@H](CN1)N(C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C(C)(C)C)C(=O)O)F

InChI

InChI=1S/C19H23FN4O3/c1-18(2,3)24-8-12(17(26)27)14(25)11-5-13(20)16(22-15(11)24)23-9-19(4)6-10(23)7-21-19/h5,8,10,21H,6-7,9H2,1-4H3,(H,26,27)/t10-,19-/m1/s1

InChIKey

VQEJKVSEHWDAOF-GIGQVBGESA-N

Compound name

1-tert-butyl-6-fluoro-7-[(1R,4R)-4-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	192.2
[M+Na]+	397.16462	202.0
[M-H]-	373.16812	191.6
[M+NH4]+	392.20922	206.4
[M+K]+	413.13856	196.1
[M+H-H2O]+	357.17266	184.7
[M+HCOO]-	419.17360	200.2
[M+CH3COO]-	433.18925	215.6
[M+Na-2H]-	395.15007	191.3
[M]+	374.17485	191.9
[M]-	374.17595	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.18268

192.2

[M+Na]+

397.16462

202.0

[M-H]-

373.16812

191.6

[M+NH4]+

392.20922

206.4

[M+K]+

413.13856

196.1

[M+H-H2O]+

357.17266

184.7

[M+HCOO]-

419.17360

200.2

[M+CH3COO]-

433.18925

215.6

[M+Na-2H]-

395.15007

191.3

[M]+

374.17485

191.9

[M]-

374.17595

191.9

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

Chembl1189817

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe