PubChemLite - Schembl14072845 (C26H32FN4O7P)

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)CC(=O)N(C)C)O)OCC

InChI

InChI=1S/C26H32FN4O7P/c1-5-37-39(36,38-6-2)12-11-28-25(34)22-24(33)23-20(31(26(22)35)16-21(32)30(3)4)14-18(15-29-23)13-17-7-9-19(27)10-8-17/h7-10,14-15,33H,5-6,11-13,16H2,1-4H3,(H,28,34)

InChIKey

IPOLMWWDCVLOMA-UHFFFAOYSA-N

Compound name

N-(2-diethoxyphosphorylethyl)-1-[2-(dimethylamino)-2-oxoethyl]-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]+	563.20658	232.8
[M+Na]+	585.18852	236.4
[M-H]-	561.19202	235.0
[M+NH4]+	580.23312	234.7
[M+K]+	601.16246	235.0
[M+H-H2O]+	545.19656	218.2
[M+HCOO]-	607.19750	252.7
[M+CH3COO]-	621.21315	261.5
[M+Na-2H]-	583.17397	229.6
[M]+	562.19875	240.3
[M]-	562.19985	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.20658

232.8

[M+Na]+

585.18852

236.4

[M-H]-

561.19202

235.0

[M+NH4]+

580.23312

234.7

[M+K]+

601.16246

235.0

[M+H-H2O]+

545.19656

218.2

[M+HCOO]-

607.19750

252.7

[M+CH3COO]-

621.21315

261.5

[M+Na-2H]-

583.17397

229.6

[M]+

562.19875

240.3

[M]-

562.19985

240.3

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

Schembl14072845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe