CID 3077472

4',4''(5'')-bis(diphenylbenzylphosphonium)dibenzo-18-crown-6 dibromide

Structural Information

Molecular Formula
C58H56O6P2
SMILES
C1COC2=C(C=C(C=C2)[P+](CC3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)OCCOCCOC6=C(C=C(C=C6)[P+](CC7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9)OCCO1
InChI
InChI=1S/C58H56O6P2/c1-7-19-47(20-8-1)45-65(49-23-11-3-12-24-49,50-25-13-4-14-26-50)53-31-33-55-57(43-53)63-41-37-59-36-40-62-56-34-32-54(44-58(56)64-42-38-60-35-39-61-55)66(51-27-15-5-16-28-51,52-29-17-6-18-30-52)46-48-21-9-2-10-22-48/h1-34,43-44H,35-42,45-46H2/q+2
InChIKey
ZEKONDICQQASTL-UHFFFAOYSA-N
Compound name
benzyl-[24-[benzyl(diphenyl)phosphaniumyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-diphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

910.3552 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.36248 288.0
[M+Na]+ 933.34442 278.2
[M-H]- 909.34792 300.1
[M+NH4]+ 928.38902 266.1
[M+K]+ 949.31836 275.2
[M+H-H2O]+ 893.35246 273.3
[M+HCOO]- 955.35340 290.8
[M+CH3COO]- 969.36905 281.5
[M+Na-2H]- 931.32987 282.4
[M]+ 910.35465 272.2
[M]- 910.35575 272.2
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.