PubChemLite - Sodium ionophore iii (C34H52N2O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N(C2CCCCC2)C(=O)COC3=CC=CC=C3OCC(=O)N(C4CCCCC4)C5CCCCC5

InChI

InChI=1S/C34H52N2O4/c37-33(35(27-15-5-1-6-16-27)28-17-7-2-8-18-28)25-39-31-23-13-14-24-32(31)40-26-34(38)36(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h13-14,23-24,27-30H,1-12,15-22,25-26H2

InChIKey

GKRBLFCTFPAHMH-UHFFFAOYSA-N

Compound name

N,N-dicyclohexyl-2-[2-[2-(dicyclohexylamino)-2-oxoethoxy]phenoxy]acetamide

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]+	553.39998	232.2
[M+Na]+	575.38192	220.0
[M-H]-	551.38542	242.3
[M+NH4]+	570.42652	233.0
[M+K]+	591.35586	218.4
[M+H-H2O]+	535.38996	217.9
[M+HCOO]-	597.39090	237.8
[M+CH3COO]-	611.40655	257.9
[M+Na-2H]-	573.36737	222.4
[M]+	552.39215	216.8
[M]-	552.39325	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.39998

232.2

[M+Na]+

575.38192

220.0

[M-H]-

551.38542

242.3

[M+NH4]+

570.42652

233.0

[M+K]+

591.35586

218.4

[M+H-H2O]+

535.38996

217.9

[M+HCOO]-

597.39090

237.8

[M+CH3COO]-

611.40655

257.9

[M+Na-2H]-

573.36737

222.4

[M]+

552.39215

216.8

[M]-

552.39325

216.8

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

Sodium ionophore iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe