PubChemLite - Chembl339834 (C27H34N2O2)

Structural Information

Molecular Formula

SMILES

CCC1=C(NC(=O)C(=C1CC2=CC(=CC(=C2)C)C)NCC3=C(C=C(C(=C3)C)C)OC)C

InChI

InChI=1S/C27H34N2O2/c1-8-23-20(6)29-27(30)26(24(23)14-21-10-16(2)9-17(3)11-21)28-15-22-12-18(4)19(5)13-25(22)31-7/h9-13,28H,8,14-15H2,1-7H3,(H,29,30)

InChIKey

BCJQLDWAGGSMQG-UHFFFAOYSA-N

Compound name

4-[(3,5-dimethylphenyl)methyl]-5-ethyl-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]-6-methyl-1H-pyridin-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]+	419.26930	208.6
[M+Na]+	441.25124	217.6
[M-H]-	417.25474	216.6
[M+NH4]+	436.29584	217.8
[M+K]+	457.22518	210.3
[M+H-H2O]+	401.25928	198.1
[M+HCOO]-	463.26022	228.2
[M+CH3COO]-	477.27587	236.3
[M+Na-2H]-	439.23669	205.5
[M]+	418.26147	213.1
[M]-	418.26257	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.26930

208.6

[M+Na]+

441.25124

217.6

[M-H]-

417.25474

216.6

[M+NH4]+

436.29584

217.8

[M+K]+

457.22518

210.3

[M+H-H2O]+

401.25928

198.1

[M+HCOO]-

463.26022

228.2

[M+CH3COO]-

477.27587

236.3

[M+Na-2H]-

439.23669

205.5

[M]+

418.26147

213.1

[M]-

418.26257

213.1

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

Chembl339834

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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