PubChemLite - Chembl371007 (C20H16FN5O4)

Structural Information

Molecular Formula

SMILES

C1C(NC(=O)NC1=O)C2=NC(=C(C3=C2C=CC=N3)O)C(=O)NCC4=CC=C(C=C4)F

InChI

InChI=1S/C20H16FN5O4/c21-11-5-3-10(4-6-11)9-23-19(29)17-18(28)16-12(2-1-7-22-16)15(26-17)13-8-14(27)25-20(30)24-13/h1-7,13,28H,8-9H2,(H,23,29)(H2,24,25,27,30)

InChIKey

WFUUYLPFCWILPL-UHFFFAOYSA-N

Compound name

5-(2,6-dioxo-1,3-diazinan-4-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide

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]+	410.12590	197.2
[M+Na]+	432.10784	203.9
[M-H]-	408.11134	197.4
[M+NH4]+	427.15244	200.2
[M+K]+	448.08178	195.6
[M+H-H2O]+	392.11588	184.7
[M+HCOO]-	454.11682	206.2
[M+CH3COO]-	468.13247	202.7
[M+Na-2H]-	430.09329	198.4
[M]+	409.11807	190.5
[M]-	409.11917	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.12590

197.2

[M+Na]+

432.10784

203.9

[M-H]-

408.11134

197.4

[M+NH4]+

427.15244

200.2

[M+K]+

448.08178

195.6

[M+H-H2O]+

392.11588

184.7

[M+HCOO]-

454.11682

206.2

[M+CH3COO]-

468.13247

202.7

[M+Na-2H]-

430.09329

198.4

[M]+

409.11807

190.5

[M]-

409.11917

190.5

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

Chembl371007

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe