PubChemLite - Chembl455961 (C25H25N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H25N3O5/c1-31-20-5-2-16(3-6-20)12-19-14-21(27-25(30)26-19)17-8-10-28(11-9-17)24(29)18-4-7-22-23(13-18)33-15-32-22/h2-7,13-14,17H,8-12,15H2,1H3,(H,26,27,30)

InChIKey

AEYUZJJPOBWLNN-UHFFFAOYSA-N

Compound name

4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-6-[(4-methoxyphenyl)methyl]-1H-pyrimidin-2-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]+	448.18668	207.5
[M+Na]+	470.16862	212.7
[M-H]-	446.17212	216.5
[M+NH4]+	465.21322	210.4
[M+K]+	486.14256	208.8
[M+H-H2O]+	430.17666	195.2
[M+HCOO]-	492.17760	217.8
[M+CH3COO]-	506.19325	214.3
[M+Na-2H]-	468.15407	205.8
[M]+	447.17885	206.3
[M]-	447.17995	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.18668

207.5

[M+Na]+

470.16862

212.7

[M-H]-

446.17212

216.5

[M+NH4]+

465.21322

210.4

[M+K]+

486.14256

208.8

[M+H-H2O]+

430.17666

195.2

[M+HCOO]-

492.17760

217.8

[M+CH3COO]-

506.19325

214.3

[M+Na-2H]-

468.15407

205.8

[M]+

447.17885

206.3

[M]-

447.17995

206.3

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

Chembl455961

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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