PubChemLite - Chembl460826 (C26H28N4O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)OCC5

InChI

InChI=1S/C26H28N4O3/c1-32-22-5-2-17(3-6-22)14-21-16-23(29-26(27)28-21)18-8-11-30(12-9-18)25(31)20-4-7-24-19(15-20)10-13-33-24/h2-7,15-16,18H,8-14H2,1H3,(H2,27,28,29)

InChIKey

SHXZRSYUYMHUAL-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(2,3-dihydro-1-benzofuran-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]+	445.22344	209.6
[M+Na]+	467.20538	213.7
[M-H]-	443.20888	218.5
[M+NH4]+	462.24998	214.2
[M+K]+	483.17932	208.3
[M+H-H2O]+	427.21342	196.5
[M+HCOO]-	489.21436	221.9
[M+CH3COO]-	503.23001	216.0
[M+Na-2H]-	465.19083	207.2
[M]+	444.21561	206.3
[M]-	444.21671	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.22344

209.6

[M+Na]+

467.20538

213.7

[M-H]-

443.20888

218.5

[M+NH4]+

462.24998

214.2

[M+K]+

483.17932

208.3

[M+H-H2O]+

427.21342

196.5

[M+HCOO]-

489.21436

221.9

[M+CH3COO]-

503.23001

216.0

[M+Na-2H]-

465.19083

207.2

[M]+

444.21561

206.3

[M]-

444.21671

206.3

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

Chembl460826

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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