PubChemLite - Chembl418294 (C27H38N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H38N2O4/c1-5-22-20(4)28-27(33)26(23(22)17-21-15-18(2)14-19(3)16-21)29-24(30)12-10-8-6-7-9-11-13-25(31)32/h14-16H,5-13,17H2,1-4H3,(H,28,33)(H,29,30)(H,31,32)

InChIKey

OZHRODXTOKPOOU-UHFFFAOYSA-N

Compound name

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

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]+	455.29045	216.2
[M+Na]+	477.27239	220.5
[M-H]-	453.27589	218.2
[M+NH4]+	472.31699	222.4
[M+K]+	493.24633	214.1
[M+H-H2O]+	437.28043	206.4
[M+HCOO]-	499.28137	232.0
[M+CH3COO]-	513.29702	238.2
[M+Na-2H]-	475.25784	210.5
[M]+	454.28262	220.5
[M]-	454.28372	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.29045

216.2

[M+Na]+

477.27239

220.5

[M-H]-

453.27589

218.2

[M+NH4]+

472.31699

222.4

[M+K]+

493.24633

214.1

[M+H-H2O]+

437.28043

206.4

[M+HCOO]-

499.28137

232.0

[M+CH3COO]-

513.29702

238.2

[M+Na-2H]-

475.25784

210.5

[M]+

454.28262

220.5

[M]-

454.28372

220.5

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

Chembl418294

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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