PubChemLite - Did perchlorate (C61H99N2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H99N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3/q+1

InChIKey

JLLQMAQKNZBSAI-UHFFFAOYSA-N

Compound name

(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-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]+	860.78808	340.6
[M+Na]+	882.77002	335.0
[M-H]-	858.77352	339.2
[M+NH4]+	877.81462	339.0
[M+K]+	898.74396	313.7
[M+H-H2O]+	842.77806	328.1
[M+HCOO]-	904.77900	344.9
[M+CH3COO]-	918.79465	309.5
[M+Na-2H]-	880.75547	323.7
[M]+	859.78025	351.4
[M]-	859.78135	351.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

860.78808

340.6

[M+Na]+

882.77002

335.0

[M-H]-

858.77352

339.2

[M+NH4]+

877.81462

339.0

[M+K]+

898.74396

313.7

[M+H-H2O]+

842.77806

328.1

[M+HCOO]-

904.77900

344.9

[M+CH3COO]-

918.79465

309.5

[M+Na-2H]-

880.75547

323.7

[M]+

859.78025

351.4

[M]-

859.78135

351.4

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

Did perchlorate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe