PubChemLite - Chembl208776 (C21H22FN5O3)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)CN(C)C1=NC(=C(C2=C1C=CC=N2)O)C(=O)NCC3=CC=C(C=C3)F

InChI

InChI=1S/C21H22FN5O3/c1-26(2)16(28)12-27(3)20-15-5-4-10-23-17(15)19(29)18(25-20)21(30)24-11-13-6-8-14(22)9-7-13/h4-10,29H,11-12H2,1-3H3,(H,24,30)

InChIKey

NPZZCGAPVJQWAY-UHFFFAOYSA-N

Compound name

5-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-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]+	412.17793	197.6
[M+Na]+	434.15987	202.9
[M-H]-	410.16337	202.7
[M+NH4]+	429.20447	205.8
[M+K]+	450.13381	200.1
[M+H-H2O]+	394.16791	185.7
[M+HCOO]-	456.16885	217.0
[M+CH3COO]-	470.18450	238.0
[M+Na-2H]-	432.14532	199.7
[M]+	411.17010	199.5
[M]-	411.17120	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.17793

197.6

[M+Na]+

434.15987

202.9

[M-H]-

410.16337

202.7

[M+NH4]+

429.20447

205.8

[M+K]+

450.13381

200.1

[M+H-H2O]+

394.16791

185.7

[M+HCOO]-

456.16885

217.0

[M+CH3COO]-

470.18450

238.0

[M+Na-2H]-

432.14532

199.7

[M]+

411.17010

199.5

[M]-

411.17120

199.5

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

Chembl208776

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe