PubChemLite - Lithium ionophore viii (C48H83N3O6)

Structural Information

Molecular Formula

SMILES

CCC(COCC(=O)N(C1CCCCC1)C2CCCCC2)(COCC(=O)N(C3CCCCC3)C4CCCCC4)COCC(=O)N(C5CCCCC5)C6CCCCC6

InChI

InChI=1S/C48H83N3O6/c1-2-48(36-55-33-45(52)49(39-21-9-3-10-22-39)40-23-11-4-12-24-40,37-56-34-46(53)50(41-25-13-5-14-26-41)42-27-15-6-16-28-42)38-57-35-47(54)51(43-29-17-7-18-30-43)44-31-19-8-20-32-44/h39-44H,2-38H2,1H3

InChIKey

QSTVDAZAPLNMPD-UHFFFAOYSA-N

Compound name

2-[2,2-bis[[2-(dicyclohexylamino)-2-oxoethoxy]methyl]butoxy]-N,N-dicyclohexylacetamide

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]+	798.63548	269.6
[M+Na]+	820.61742	245.4
[M-H]-	796.62092	277.1
[M+NH4]+	815.66202	259.0
[M+K]+	836.59136	247.2
[M+H-H2O]+	780.62546	254.4
[M+HCOO]-	842.62640	262.9
[M+CH3COO]-	856.64205	303.7
[M+Na-2H]-	818.60287	254.4
[M]+	797.62765	249.4
[M]-	797.62875	249.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

798.63548

269.6

[M+Na]+

820.61742

245.4

[M-H]-

796.62092

277.1

[M+NH4]+

815.66202

259.0

[M+K]+

836.59136

247.2

[M+H-H2O]+

780.62546

254.4

[M+HCOO]-

842.62640

262.9

[M+CH3COO]-

856.64205

303.7

[M+Na-2H]-

818.60287

254.4

[M]+

797.62765

249.4

[M]-

797.62875

249.4

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

Lithium ionophore viii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe