103922-51-6 (C25H30N6O2)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC3=NC=C(C(=O)N3)CC4=CN=CC=C4

InChI

InChI=1S/C25H30N6O2/c32-24-22(15-20-7-6-9-26-17-20)18-29-25(30-24)28-10-2-5-14-33-23-16-21(8-11-27-23)19-31-12-3-1-4-13-31/h2,5-9,11,16-18H,1,3-4,10,12-15,19H2,(H2,28,29,30,32)/b5-2-

InChIKey

WXVMDTAMBYWAKG-DJWKRKHSSA-N

Compound name

2-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

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]+	447.250276	210.2
[M+Na]+	469.232218	212.9
[M-H]-	445.235724	212.9
[M+NH4]+	464.276823	209.7
[M+K]+	485.206158	203.3
[M+H-H2O]+	429.240260	194.7
[M+HCOO]-	491.241201	221.9
[M+CH3COO]-	505.256851	214.2
[M+Na-2H]-	467.217666	212.8
[M]+	446.24245142	205.3
[M]-	446.24354858	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.250276

210.2

[M+Na]+

469.232218

212.9

[M-H]-

445.235724

212.9

[M+NH4]+

464.276823

209.7

[M+K]+

485.206158

203.3

[M+H-H2O]+

429.240260

194.7

[M+HCOO]-

491.241201

221.9

[M+CH3COO]-

505.256851

214.2

[M+Na-2H]-

467.217666

212.8

[M]+

446.24245142

205.3

[M]-

446.24354858

205.3

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

103922-51-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe