PubChemLite - Cep-40783 (C31H26F2N4O6)

Structural Information

Molecular Formula

SMILES

CC(C)N1C=C(C(=O)N(C1=O)C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C5C=C(C(=CC5=NC=C4)OC)OC)F

InChI

InChI=1S/C31H26F2N4O6/c1-17(2)36-16-22(30(39)37(31(36)40)20-8-5-18(32)6-9-20)29(38)35-19-7-10-26(23(33)13-19)43-25-11-12-34-24-15-28(42-4)27(41-3)14-21(24)25/h5-17H,1-4H3,(H,35,38)

InChIKey

FKCWHHYUMFGOPY-UHFFFAOYSA-N

Compound name

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-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]+	589.18935	245.5
[M+Na]+	611.17129	254.1
[M-H]-	587.17479	253.5
[M+NH4]+	606.21589	244.2
[M+K]+	627.14523	248.2
[M+H-H2O]+	571.17933	228.3
[M+HCOO]-	633.18027	259.0
[M+CH3COO]-	647.19592	264.3
[M+Na-2H]-	609.15674	242.7
[M]+	588.18152	250.5
[M]-	588.18262	250.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.18935

245.5

[M+Na]+

611.17129

254.1

[M-H]-

587.17479

253.5

[M+NH4]+

606.21589

244.2

[M+K]+

627.14523

248.2

[M+H-H2O]+

571.17933

228.3

[M+HCOO]-

633.18027

259.0

[M+CH3COO]-

647.19592

264.3

[M+Na-2H]-

609.15674

242.7

[M]+

588.18152

250.5

[M]-

588.18262

250.5

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

Cep-40783

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe