PubChemLite - 3-(3-cyano-4-fluoro-phenyl)-1-[8,9-difluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methyl-urea (C23H20F3N5O3)

Structural Information

Molecular Formula

SMILES

CN(C1CN(CC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)CCO)C(=O)NC4=CC(=C(C=C4)F)C#N

InChI

InChI=1S/C23H20F3N5O3/c1-30(23(34)28-13-2-3-16(24)12(6-13)9-27)20-11-31(4-5-32)10-19-21(20)14-7-17(25)18(26)8-15(14)22(33)29-19/h2-3,6-8,20,32H,4-5,10-11H2,1H3,(H,28,34)(H,29,33)

InChIKey

WMOVXZDKGUMTDK-UHFFFAOYSA-N

Compound name

3-(3-cyano-4-fluorophenyl)-1-[8,9-difluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methylurea

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]+	472.15910	210.7
[M+Na]+	494.14104	220.0
[M-H]-	470.14454	209.2
[M+NH4]+	489.18564	215.5
[M+K]+	510.11498	211.0
[M+H-H2O]+	454.14908	191.9
[M+HCOO]-	516.15002	218.6
[M+CH3COO]-	530.16567	248.7
[M+Na-2H]-	492.12649	208.7
[M]+	471.15127	201.3
[M]-	471.15237	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.15910

210.7

[M+Na]+

494.14104

220.0

[M-H]-

470.14454

209.2

[M+NH4]+

489.18564

215.5

[M+K]+

510.11498

211.0

[M+H-H2O]+

454.14908

191.9

[M+HCOO]-

516.15002

218.6

[M+CH3COO]-

530.16567

248.7

[M+Na-2H]-

492.12649

208.7

[M]+

471.15127

201.3

[M]-

471.15237

201.3

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

3-(3-cyano-4-fluoro-phenyl)-1-[8,9-difluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe