PubChemLite - Chembl455950 (C25H26N4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H26N4O4/c1-31-20-4-2-3-16(12-20)11-19-14-21(28-25(26)27-19)17-7-9-29(10-8-17)24(30)18-5-6-22-23(13-18)33-15-32-22/h2-6,12-14,17H,7-11,15H2,1H3,(H2,26,27,28)

InChIKey

YQUJABWVVMBQIQ-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-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]+	447.20268	209.3
[M+Na]+	469.18462	214.0
[M-H]-	445.18812	219.1
[M+NH4]+	464.22922	212.5
[M+K]+	485.15856	210.4
[M+H-H2O]+	429.19266	196.6
[M+HCOO]-	491.19360	221.2
[M+CH3COO]-	505.20925	216.0
[M+Na-2H]-	467.17007	207.7
[M]+	446.19485	207.7
[M]-	446.19595	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.20268

209.3

[M+Na]+

469.18462

214.0

[M-H]-

445.18812

219.1

[M+NH4]+

464.22922

212.5

[M+K]+

485.15856

210.4

[M+H-H2O]+

429.19266

196.6

[M+HCOO]-

491.19360

221.2

[M+CH3COO]-

505.20925

216.0

[M+Na-2H]-

467.17007

207.7

[M]+

446.19485

207.7

[M]-

446.19595

207.7

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

Chembl455950

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe