PubChemLite - Diic18(7) dye (C63H101N2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCN\1C2=CC=CC=C2C(/C1=C/C=C/C=C/C=C/C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C

InChI

InChI=1S/C63H101N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-54-64-58-50-44-42-48-56(58)62(3,4)60(64)52-40-36-35-37-41-53-61-63(5,6)57-49-43-45-51-59(57)65(61)55-47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-37,40-45,48-53H,7-34,38-39,46-47,54-55H2,1-6H3/q+1

InChIKey

SZNXJAAOEKPPMN-UHFFFAOYSA-N

Compound name

(2Z)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-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]+	886.80373	346.8
[M+Na]+	908.78567	340.7
[M-H]-	884.78917	345.1
[M+NH4]+	903.83027	344.1
[M+K]+	924.75961	318.5
[M+H-H2O]+	868.79371	334.1
[M+HCOO]-	930.79465	350.6
[M+CH3COO]-	944.81030	313.4
[M+Na-2H]-	906.77112	329.1
[M]+	885.79590	357.5
[M]-	885.79700	357.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

886.80373

346.8

[M+Na]+

908.78567

340.7

[M-H]-

884.78917

345.1

[M+NH4]+

903.83027

344.1

[M+K]+

924.75961

318.5

[M+H-H2O]+

868.79371

334.1

[M+HCOO]-

930.79465

350.6

[M+CH3COO]-

944.81030

313.4

[M+Na-2H]-

906.77112

329.1

[M]+

885.79590

357.5

[M]-

885.79700

357.5

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

Diic18(7) dye

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe