PubChemLite - 4,4'-diapophytofluene (C30H46)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)C

InChI

InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3/b10-9+,21-13+,27-17+,28-18+,29-23+,30-24+

InChIKey

XJMTWNXFNQAKGS-AXODYVGMSA-N

Compound name

(6E,8E,10E,12E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,8,10,12,14,18,22-octaene

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]+	407.36723	213.6
[M+Na]+	429.34917	213.0
[M-H]-	405.35267	210.7
[M+NH4]+	424.39377	218.1
[M+K]+	445.32311	204.5
[M+H-H2O]+	389.35721	207.0
[M+HCOO]-	451.35815	214.3
[M+CH3COO]-	465.37380	231.6
[M+Na-2H]-	427.33462	201.4
[M]+	406.35940	214.1
[M]-	406.36050	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.36723

213.6

[M+Na]+

429.34917

213.0

[M-H]-

405.35267

210.7

[M+NH4]+

424.39377

218.1

[M+K]+

445.32311

204.5

[M+H-H2O]+

389.35721

207.0

[M+HCOO]-

451.35815

214.3

[M+CH3COO]-

465.37380

231.6

[M+Na-2H]-

427.33462

201.4

[M]+

406.35940

214.1

[M]-

406.36050

214.1

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

4,4'-diapophytofluene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe