Potassium ionophore ii (C37H52O14)

Structural Information

Molecular Formula

SMILES

C1COCCOC2=C(C=C(C=C2)COC(=O)CCCCCC(=O)OCC3=CC4=C(C=C3)OCCOCCOCCOCCO4)OCCOCCO1

InChI

InChI=1S/C37H52O14/c38-36(50-28-30-6-8-32-34(26-30)48-24-20-44-16-12-40-10-14-42-18-22-46-32)4-2-1-3-5-37(39)51-29-31-7-9-33-35(27-31)49-25-21-45-17-13-41-11-15-43-19-23-47-33/h6-9,26-27H,1-5,10-25,28-29H2

InChIKey

LTZRCLYZVSXCTC-UHFFFAOYSA-N

Compound name

bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) heptanedioate

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]+	721.342976	249.0
[M+Na]+	743.324918	243.8
[M-H]-	719.328424	255.3
[M+NH4]+	738.369523	229.4
[M+K]+	759.298858	256.0
[M+H-H2O]+	703.332960	249.6
[M+HCOO]-	765.333901	243.5
[M+CH3COO]-	779.349551	262.5
[M+Na-2H]-	741.310366	337.0
[M]+	720.33515142	329.1
[M]-	720.33624858	329.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.342976

249.0

[M+Na]+

743.324918

243.8

[M-H]-

719.328424

255.3

[M+NH4]+

738.369523

229.4

[M+K]+

759.298858

256.0

[M+H-H2O]+

703.332960

249.6

[M+HCOO]-

765.333901

243.5

[M+CH3COO]-

779.349551

262.5

[M+Na-2H]-

741.310366

337.0

[M]+

720.33515142

329.1

[M]-

720.33624858

329.1

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

Potassium ionophore ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe