PubChemLite - 162112-35-8 (C30H45N3)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)/C=C/C=C/C=C/C2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC

InChI

InChI=1S/C30H45N3/c1-6-32(7-2)30-20-18-28(19-21-30)16-13-11-12-14-17-29-22-25-31(26-23-29)24-15-27-33(8-3,9-4)10-5/h11-14,16-23,25-26H,6-10,15,24,27H2,1-5H3/q+2

InChIKey

QIMSZQJQVSKLAI-UHFFFAOYSA-N

Compound name

3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium

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]+	448.36864	223.1
[M+Na]+	470.35058	224.3
[M-H]-	446.35408	228.9
[M+NH4]+	465.39518	231.1
[M+K]+	486.32452	206.2
[M+H-H2O]+	430.35862	217.0
[M+HCOO]-	492.35956	242.3
[M+CH3COO]-	506.37521	232.5
[M+Na-2H]-	468.33603	226.9
[M]+	447.36081	224.7
[M]-	447.36191	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.36864

223.1

[M+Na]+

470.35058

224.3

[M-H]-

446.35408

228.9

[M+NH4]+

465.39518

231.1

[M+K]+

486.32452

206.2

[M+H-H2O]+

430.35862

217.0

[M+HCOO]-

492.35956

242.3

[M+CH3COO]-

506.37521

232.5

[M+Na-2H]-

468.33603

226.9

[M]+

447.36081

224.7

[M]-

447.36191

224.7

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

162112-35-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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