PubChemLite - 3-(3-cyano-4-fluoro-phenyl)-1-[8-fluoro-3-(2-hydroxyethyl)-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-1-yl]-1-methyl-urea (C23H21F2N5O3)

Structural Information

Molecular Formula

SMILES

CN(C1CN(CC2=C1C3=C(C=C(C=C3)F)C(=O)N2)CCO)C(=O)NC4=CC(=C(C=C4)F)C#N

InChI

InChI=1S/C23H21F2N5O3/c1-29(23(33)27-15-3-5-18(25)13(8-15)10-26)20-12-30(6-7-31)11-19-21(20)16-4-2-14(24)9-17(16)22(32)28-19/h2-5,8-9,20,31H,6-7,11-12H2,1H3,(H,27,33)(H,28,32)

InChIKey

OCJAQXZIYLEUCV-UHFFFAOYSA-N

Compound name

3-(3-cyano-4-fluorophenyl)-1-[8-fluoro-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]+	454.16853	208.3
[M+Na]+	476.15047	216.9
[M-H]-	452.15397	207.8
[M+NH4]+	471.19507	213.6
[M+K]+	492.12441	208.1
[M+H-H2O]+	436.15851	190.1
[M+HCOO]-	498.15945	217.2
[M+CH3COO]-	512.17510	245.2
[M+Na-2H]-	474.13592	207.5
[M]+	453.16070	199.5
[M]-	453.16180	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.16853

208.3

[M+Na]+

476.15047

216.9

[M-H]-

452.15397

207.8

[M+NH4]+

471.19507

213.6

[M+K]+

492.12441

208.1

[M+H-H2O]+

436.15851

190.1

[M+HCOO]-

498.15945

217.2

[M+CH3COO]-

512.17510

245.2

[M+Na-2H]-

474.13592

207.5

[M]+

453.16070

199.5

[M]-

453.16180

199.5

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-fluoro-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