PubChemLite - Chembl382965 (C21H18FN5O4)

Structural Information

Molecular Formula

SMILES

CN1C(=O)CC(NC1=O)C2=NC(=C(C3=C2C=CC=N3)O)C(=O)NCC4=CC=C(C=C4)F

InChI

InChI=1S/C21H18FN5O4/c1-27-15(28)9-14(25-21(27)31)16-13-3-2-8-23-17(13)19(29)18(26-16)20(30)24-10-11-4-6-12(22)7-5-11/h2-8,14,29H,9-10H2,1H3,(H,24,30)(H,25,31)

InChIKey

NUEAXWSMEDAKSG-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(1-methyl-2,6-dioxo-1,3-diazinan-4-yl)-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]+	424.14156	203.1
[M+Na]+	446.12350	210.6
[M-H]-	422.12700	204.8
[M+NH4]+	441.16810	206.4
[M+K]+	462.09744	202.8
[M+H-H2O]+	406.13154	190.1
[M+HCOO]-	468.13248	213.1
[M+CH3COO]-	482.14813	209.0
[M+Na-2H]-	444.10895	203.3
[M]+	423.13373	198.7
[M]-	423.13483	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.14156

203.1

[M+Na]+

446.12350

210.6

[M-H]-

422.12700

204.8

[M+NH4]+

441.16810

206.4

[M+K]+

462.09744

202.8

[M+H-H2O]+

406.13154

190.1

[M+HCOO]-

468.13248

213.1

[M+CH3COO]-

482.14813

209.0

[M+Na-2H]-

444.10895

203.3

[M]+

423.13373

198.7

[M]-

423.13483

198.7

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

Chembl382965

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe