PubChemLite - Schembl4761119 (C24H29FN3O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H29FN3O6P/c1-4-33-35(32,34-5-2)12-6-11-26-23(30)20-22(29)21-19(28(3)24(20)31)14-17(15-27-21)13-16-7-9-18(25)10-8-16/h7-10,14-15,29H,4-6,11-13H2,1-3H3,(H,26,30)

InChIKey

VRQDYELPEAEJRQ-UHFFFAOYSA-N

Compound name

N-(3-diethoxyphosphorylpropyl)-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]+	506.18508	222.7
[M+Na]+	528.16702	228.4
[M-H]-	504.17052	223.7
[M+NH4]+	523.21162	226.9
[M+K]+	544.14096	224.5
[M+H-H2O]+	488.17506	208.4
[M+HCOO]-	550.17600	242.3
[M+CH3COO]-	564.19165	245.6
[M+Na-2H]-	526.15247	220.5
[M]+	505.17725	229.0
[M]-	505.17835	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.18508

222.7

[M+Na]+

528.16702

228.4

[M-H]-

504.17052

223.7

[M+NH4]+

523.21162

226.9

[M+K]+

544.14096

224.5

[M+H-H2O]+

488.17506

208.4

[M+HCOO]-

550.17600

242.3

[M+CH3COO]-

564.19165

245.6

[M+Na-2H]-

526.15247

220.5

[M]+

505.17725

229.0

[M]-

505.17835

229.0

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

Schembl4761119

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe