PubChemLite - Chembl418118 (C32H49N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H49N3O4/c1-8-26-24(4)34-30(37)29(27(26)21-25-19-22(2)18-23(3)20-25)35-28(36)16-14-12-10-9-11-13-15-17-33-31(38)39-32(5,6)7/h18-20H,8-17,21H2,1-7H3,(H,33,38)(H,34,37)(H,35,36)

InChIKey

FFQBLECKQNNFOG-UHFFFAOYSA-N

Compound name

tert-butyl N-[10-[[4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]amino]-10-oxodecyl]carbamate

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]+	540.37958	242.2
[M+Na]+	562.36152	244.3
[M-H]-	538.36502	245.0
[M+NH4]+	557.40612	245.6
[M+K]+	578.33546	238.7
[M+H-H2O]+	522.36956	231.7
[M+HCOO]-	584.37050	257.2
[M+CH3COO]-	598.38615	258.8
[M+Na-2H]-	560.34697	236.2
[M]+	539.37175	248.6
[M]-	539.37285	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.37958

242.2

[M+Na]+

562.36152

244.3

[M-H]-

538.36502

245.0

[M+NH4]+

557.40612

245.6

[M+K]+

578.33546

238.7

[M+H-H2O]+

522.36956

231.7

[M+HCOO]-

584.37050

257.2

[M+CH3COO]-

598.38615

258.8

[M+Na-2H]-

560.34697

236.2

[M]+

539.37175

248.6

[M]-

539.37285

248.6

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

Chembl418118

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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