PubChemLite - Chembl60873 (C28H40N2O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(NC(=O)C(=C1CC2=CC(=CC(=C2)C)C)NC(=O)CCCCCCCCC(=O)OC)C

InChI

InChI=1S/C28H40N2O4/c1-6-23-21(4)29-28(33)27(24(23)18-22-16-19(2)15-20(3)17-22)30-25(31)13-11-9-7-8-10-12-14-26(32)34-5/h15-17H,6-14,18H2,1-5H3,(H,29,33)(H,30,31)

InChIKey

OTYDPFAPOGOLMC-UHFFFAOYSA-N

Compound name

methyl 10-[[4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]amino]-10-oxodecanoate

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]+	469.30608	220.6
[M+Na]+	491.28802	225.0
[M-H]-	467.29152	223.9
[M+NH4]+	486.33262	227.1
[M+K]+	507.26196	219.2
[M+H-H2O]+	451.29606	210.4
[M+HCOO]-	513.29700	237.6
[M+CH3COO]-	527.31265	242.6
[M+Na-2H]-	489.27347	214.8
[M]+	468.29825	227.0
[M]-	468.29935	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.30608

220.6

[M+Na]+

491.28802

225.0

[M-H]-

467.29152

223.9

[M+NH4]+

486.33262

227.1

[M+K]+

507.26196

219.2

[M+H-H2O]+

451.29606

210.4

[M+HCOO]-

513.29700

237.6

[M+CH3COO]-

527.31265

242.6

[M+Na-2H]-

489.27347

214.8

[M]+

468.29825

227.0

[M]-

468.29935

227.0

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

Chembl60873

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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