2790567-82-5 (C22H19F3N4O3)

Structural Information

Molecular Formula

SMILES

C1COC[C@@H](N1C(=O)C2=NC=C3C(=C2)C4=C(COC4)C(=N3)N)C5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C22H19F3N4O3/c23-22(24,25)13-3-1-12(2-4-13)19-11-31-6-5-29(19)21(30)17-7-14-15-9-32-10-16(15)20(26)28-18(14)8-27-17/h1-4,7-8,19H,5-6,9-11H2,(H2,26,28)/t19-/m1/s1

InChIKey

BFEBTMFPRJPBTK-LJQANCHMSA-N

Compound name

(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone

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]+	445.14821	205.9
[M+Na]+	467.13015	213.0
[M-H]-	443.13365	210.1
[M+NH4]+	462.17475	210.8
[M+K]+	483.10409	208.2
[M+H-H2O]+	427.13819	192.4
[M+HCOO]-	489.13913	212.4
[M+CH3COO]-	503.15478	212.2
[M+Na-2H]-	465.11560	205.5
[M]+	444.14038	200.1
[M]-	444.14148	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.14821

205.9

[M+Na]+

467.13015

213.0

[M-H]-

443.13365

210.1

[M+NH4]+

462.17475

210.8

[M+K]+

483.10409

208.2

[M+H-H2O]+

427.13819

192.4

[M+HCOO]-

489.13913

212.4

[M+CH3COO]-

503.15478

212.2

[M+Na-2H]-

465.11560

205.5

[M]+

444.14038

200.1

[M]-

444.14148

200.1

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

2790567-82-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe