PubChemLite - 3,3'-dioctadecylindocarbocyanine (C59H97N2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C

InChI

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

InChIKey

IJRJBQGVWNVZSA-UHFFFAOYSA-N

Compound name

2-[3-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecylindole

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.

3,3'-dioctadecylindocarbocyanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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