PubChemLite - Schembl4998701 (C23H27FN3O6P)

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)C)O)OCC

InChI

InChI=1S/C23H27FN3O6P/c1-4-32-34(31,33-5-2)11-10-25-22(29)19-21(28)20-18(27(3)23(19)30)13-16(14-26-20)12-15-6-8-17(24)9-7-15/h6-9,13-14,28H,4-5,10-12H2,1-3H3,(H,25,29)

InChIKey

ZBOLEFRBUYTDPO-UHFFFAOYSA-N

Compound name

N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-methyl-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]+	492.16942	218.1
[M+Na]+	514.15136	224.4
[M-H]-	490.15486	219.4
[M+NH4]+	509.19596	223.0
[M+K]+	530.12530	220.6
[M+H-H2O]+	474.15940	204.1
[M+HCOO]-	536.16034	238.2
[M+CH3COO]-	550.17599	242.7
[M+Na-2H]-	512.13681	216.5
[M]+	491.16159	224.2
[M]-	491.16269	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.16942

218.1

[M+Na]+

514.15136

224.4

[M-H]-

490.15486

219.4

[M+NH4]+

509.19596

223.0

[M+K]+

530.12530

220.6

[M+H-H2O]+

474.15940

204.1

[M+HCOO]-

536.16034

238.2

[M+CH3COO]-

550.17599

242.7

[M+Na-2H]-

512.13681

216.5

[M]+

491.16159

224.2

[M]-

491.16269

224.2

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

Schembl4998701

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe