PubChemLite - 1,1'-dibutyl-3,3,3',3'-tetramethylindotricarbocyanine hexafluorophosphate (C35H45N2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H45N2/c1-7-9-26-36-30-22-18-16-20-28(30)34(3,4)32(36)24-14-12-11-13-15-25-33-35(5,6)29-21-17-19-23-31(29)37(33)27-10-8-2/h11-25H,7-10,26-27H2,1-6H3/q+1

InChIKey

TTXMEZWNSTVVGV-UHFFFAOYSA-N

Compound name

(2E)-1-butyl-2-[(2E,4E,6E)-7-(1-butyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole

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]+	494.36556	235.9
[M+Na]+	516.34750	243.2
[M-H]-	492.35100	241.0
[M+NH4]+	511.39210	250.5
[M+K]+	532.32144	226.0
[M+H-H2O]+	476.35554	228.3
[M+HCOO]-	538.35648	250.3
[M+CH3COO]-	552.37213	237.9
[M+Na-2H]-	514.33295	231.9
[M]+	493.35773	238.9
[M]-	493.35883	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.36556

235.9

[M+Na]+

516.34750

243.2

[M-H]-

492.35100

241.0

[M+NH4]+

511.39210

250.5

[M+K]+

532.32144

226.0

[M+H-H2O]+

476.35554

228.3

[M+HCOO]-

538.35648

250.3

[M+CH3COO]-

552.37213

237.9

[M+Na-2H]-

514.33295

231.9

[M]+

493.35773

238.9

[M]-

493.35883

238.9

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

1,1'-dibutyl-3,3,3',3'-tetramethylindotricarbocyanine hexafluorophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe