PubChemLite - Lead ionophore iii (C54H108N2O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=S)COCCOCC(=S)N(CCCCCCCCCCCC)CCCCCCCCCCCC

InChI

InChI=1S/C54H108N2O2S2/c1-5-9-13-17-21-25-29-33-37-41-45-55(46-42-38-34-30-26-22-18-14-10-6-2)53(59)51-57-49-50-58-52-54(60)56(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h5-52H2,1-4H3

InChIKey

ZUONOYYCMQYKBW-UHFFFAOYSA-N

Compound name

2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide

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]+	881.79248	349.6
[M+Na]+	903.77442	353.4
[M-H]-	879.77792	327.1
[M+NH4]+	898.81902	353.1
[M+K]+	919.74836	363.2
[M+H-H2O]+	863.78246	347.9
[M+HCOO]-	925.78340	340.0
[M+CH3COO]-	939.79905	324.9
[M+Na-2H]-	901.75987	324.6
[M]+	880.78465	349.7
[M]-	880.78575	349.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

881.79248

349.6

[M+Na]+

903.77442

353.4

[M-H]-

879.77792

327.1

[M+NH4]+

898.81902

353.1

[M+K]+

919.74836

363.2

[M+H-H2O]+

863.78246

347.9

[M+HCOO]-

925.78340

340.0

[M+CH3COO]-

939.79905

324.9

[M+Na-2H]-

901.75987

324.6

[M]+

880.78465

349.7

[M]-

880.78575

349.7

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

Lead ionophore iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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