PubChemLite - Pkh 26 (C59H97N2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC[N+]1=C(C(C2=CC=CC=C21)(C)C)/C=C/C=C/3\C(C4=CC=CC=C4N3CCCCCCCCCCCCCC)(C)C

InChI

InChI=1S/C59H97N2/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-42-51-61-55-47-40-38-45-53(55)59(5,6)57(61)49-43-48-56-58(3,4)52-44-37-39-46-54(52)60(56)50-41-35-33-31-29-20-18-16-14-12-10-8-2/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3/q+1

InChIKey

NXWQNQLOHKPIRX-UHFFFAOYSA-N

Compound name

2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium

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]+	834.77248	334.2
[M+Na]+	856.75442	329.2
[M-H]-	832.75792	333.2
[M+NH4]+	851.79902	333.7
[M+K]+	872.72836	308.8
[M+H-H2O]+	816.76246	321.9
[M+HCOO]-	878.76340	339.0
[M+CH3COO]-	892.77905	305.5
[M+Na-2H]-	854.73987	318.2
[M]+	833.76465	345.2
[M]-	833.76575	345.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

834.77248

334.2

[M+Na]+

856.75442

329.2

[M-H]-

832.75792

333.2

[M+NH4]+

851.79902

333.7

[M+K]+

872.72836

308.8

[M+H-H2O]+

816.76246

321.9

[M+HCOO]-

878.76340

339.0

[M+CH3COO]-

892.77905

305.5

[M+Na-2H]-

854.73987

318.2

[M]+

833.76465

345.2

[M]-

833.76575

345.2

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

Pkh 26

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe