PubChemLite - Chembl198160 (C22H20FN5O4)

Structural Information

Molecular Formula

SMILES

CN1C(CC(=O)N(C1=O)C)C2=NC(=C(C3=C2C=CC=N3)O)C(=O)NCC4=CC=C(C=C4)F

InChI

InChI=1S/C22H20FN5O4/c1-27-15(10-16(29)28(2)22(27)32)17-14-4-3-9-24-18(14)20(30)19(26-17)21(31)25-11-12-5-7-13(23)8-6-12/h3-9,15,30H,10-11H2,1-2H3,(H,25,31)

InChIKey

LGQWHMWVBRHRMJ-UHFFFAOYSA-N

Compound name

5-(1,3-dimethyl-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]+	438.15721	208.7
[M+Na]+	460.13915	217.0
[M-H]-	436.14265	211.8
[M+NH4]+	455.18375	212.3
[M+K]+	476.11309	209.8
[M+H-H2O]+	420.14719	195.3
[M+HCOO]-	482.14813	219.7
[M+CH3COO]-	496.16378	233.9
[M+Na-2H]-	458.12460	207.8
[M]+	437.14938	206.7
[M]-	437.15048	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.15721

208.7

[M+Na]+

460.13915

217.0

[M-H]-

436.14265

211.8

[M+NH4]+

455.18375

212.3

[M+K]+

476.11309

209.8

[M+H-H2O]+

420.14719

195.3

[M+HCOO]-

482.14813

219.7

[M+CH3COO]-

496.16378

233.9

[M+Na-2H]-

458.12460

207.8

[M]+

437.14938

206.7

[M]-

437.15048

206.7

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

Chembl198160

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe