PubChemLite - Schembl4995843 (C22H25FN3O6P)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(CCNC(=O)C1=C(C2=C(C=C(C=N2)CC3=CC=C(C=C3)F)NC1=O)O)OCC

InChI

InChI=1S/C22H25FN3O6P/c1-3-31-33(30,32-4-2)10-9-24-21(28)18-20(27)19-17(26-22(18)29)12-15(13-25-19)11-14-5-7-16(23)8-6-14/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,24,28)(H2,26,27,29)

InChIKey

OOMAXFUZCPBKCM-UHFFFAOYSA-N

Compound name

N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1H-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]+	478.15378	213.2
[M+Na]+	500.13572	218.6
[M-H]-	476.13922	212.9
[M+NH4]+	495.18032	217.6
[M+K]+	516.10966	214.2
[M+H-H2O]+	460.14376	199.5
[M+HCOO]-	522.14470	232.2
[M+CH3COO]-	536.16035	236.4
[M+Na-2H]-	498.12117	212.4
[M]+	477.14595	216.7
[M]-	477.14705	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.15378

213.2

[M+Na]+

500.13572

218.6

[M-H]-

476.13922

212.9

[M+NH4]+

495.18032

217.6

[M+K]+

516.10966

214.2

[M+H-H2O]+

460.14376

199.5

[M+HCOO]-

522.14470

232.2

[M+CH3COO]-

536.16035

236.4

[M+Na-2H]-

498.12117

212.4

[M]+

477.14595

216.7

[M]-

477.14705

216.7

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

Schembl4995843

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe