CID 54679102

Schembl5004742

Structural Information

Molecular Formula
C25H31FN3O6P
SMILES
CCOP(=O)(CCCCNC(=O)C1=C(C2=C(C=C(C=N2)CC3=CC=C(C=C3)F)N(C1=O)C)O)OCC
InChI
InChI=1S/C25H31FN3O6P/c1-4-34-36(33,35-5-2)13-7-6-12-27-24(31)21-23(30)22-20(29(3)25(21)32)15-18(16-28-22)14-17-8-10-19(26)11-9-17/h8-11,15-16,30H,4-7,12-14H2,1-3H3,(H,27,31)
InChIKey
PLWOTSJQWAHLKK-UHFFFAOYSA-N
Compound name
N-(4-diethoxyphosphorylbutyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

519.1934 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.20068 227.1
[M+Na]+ 542.18262 232.4
[M-H]- 518.18612 228.0
[M+NH4]+ 537.22722 230.7
[M+K]+ 558.15656 228.3
[M+H-H2O]+ 502.19066 212.6
[M+HCOO]- 564.19160 246.5
[M+CH3COO]- 578.20725 248.5
[M+Na-2H]- 540.16807 224.5
[M]+ 519.19285 233.8
[M]- 519.19395 233.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.