PubChemLite - Azd3514 (C25H32F3N7O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCN(CC1)CCOC2=CC=C(C=C2)C3CCN(CC3)C4=NN5C(=NN=C5C(F)(F)F)CC4

InChI

InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3

InChIKey

JMEYDSHPKCSIJC-UHFFFAOYSA-N

Compound name

1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-1-yl]ethanone

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]+	520.26424	230.4
[M+Na]+	542.24618	233.4
[M-H]-	518.24968	229.2
[M+NH4]+	537.29078	228.2
[M+K]+	558.22012	224.9
[M+H-H2O]+	502.25422	212.4
[M+HCOO]-	564.25516	228.8
[M+CH3COO]-	578.27081	231.4
[M+Na-2H]-	540.23163	224.1
[M]+	519.25641	220.6
[M]-	519.25751	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.26424

230.4

[M+Na]+

542.24618

233.4

[M-H]-

518.24968

229.2

[M+NH4]+

537.29078

228.2

[M+K]+

558.22012

224.9

[M+H-H2O]+

502.25422

212.4

[M+HCOO]-

564.25516

228.8

[M+CH3COO]-

578.27081

231.4

[M+Na-2H]-

540.23163

224.1

[M]+

519.25641

220.6

[M]-

519.25751

220.6

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

Azd3514

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe