CID 3563616

[[2,5-bis(hexyloxy)-1,4-phenylene]bis(methylene)]bis[triphenylphosphonium bromide]

Structural Information

Molecular Formula
C56H62O2P2
SMILES
CCCCCCOC1=CC(=C(C=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)OCCCCCC)C[P+](C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C56H62O2P2/c1-3-5-7-27-41-57-55-43-48(46-60(52-35-21-12-22-36-52,53-37-23-13-24-38-53)54-39-25-14-26-40-54)56(58-42-28-8-6-4-2)44-47(55)45-59(49-29-15-9-16-30-49,50-31-17-10-18-32-50)51-33-19-11-20-34-51/h9-26,29-40,43-44H,3-8,27-28,41-42,45-46H2,1-2H3/q+2
InChIKey
JLAJFRFEXBCFKX-UHFFFAOYSA-N
Compound name
[2,5-dihexoxy-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.4225 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.42978 329.0
[M+Na]+ 851.41172 320.1
[M-H]- 827.41522 339.8
[M+NH4]+ 846.45632 317.7
[M+K]+ 867.38566 301.7
[M+H-H2O]+ 811.41976 307.6
[M+HCOO]- 873.42070 344.4
[M+CH3COO]- 887.43635 286.0
[M+Na-2H]- 849.39717 320.4
[M]+ 828.42195 323.7
[M]- 828.42305 323.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.