PubChemLite - Schembl4998957 (C28H28F2N3O6P)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(CCNC(=O)C1=C(C2=C(C=C(C=N2)CC3=CC=C(C=C3)F)N(C1=O)C4=CC=C(C=C4)F)O)OCC

InChI

InChI=1S/C28H28F2N3O6P/c1-3-38-40(37,39-4-2)14-13-31-27(35)24-26(34)25-23(33(28(24)36)22-11-9-21(30)10-12-22)16-19(17-32-25)15-18-5-7-20(29)8-6-18/h5-12,16-17,34H,3-4,13-15H2,1-2H3,(H,31,35)

InChIKey

XAKYONMHWYLBEQ-UHFFFAOYSA-N

Compound name

N-(2-diethoxyphosphorylethyl)-1-(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-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]+	572.17568	238.7
[M+Na]+	594.15762	244.3
[M-H]-	570.16112	241.5
[M+NH4]+	589.20222	239.4
[M+K]+	610.13156	239.2
[M+H-H2O]+	554.16566	221.5
[M+HCOO]-	616.16660	256.6
[M+CH3COO]-	630.18225	257.2
[M+Na-2H]-	592.14307	235.4
[M]+	571.16785	242.5
[M]-	571.16895	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.17568

238.7

[M+Na]+

594.15762

244.3

[M-H]-

570.16112

241.5

[M+NH4]+

589.20222

239.4

[M+K]+

610.13156

239.2

[M+H-H2O]+

554.16566

221.5

[M+HCOO]-

616.16660

256.6

[M+CH3COO]-

630.18225

257.2

[M+Na-2H]-

592.14307

235.4

[M]+

571.16785

242.5

[M]-

571.16895

242.5

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

Schembl4998957

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe