CID 3079344

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

Structural Information

Molecular Formula
C38H48N2O6
SMILES
C[N+](C)(CC1=CC=CC=C1)C2=CC3=C(C=C2)OCCOCCOC4=C(C=C(C=C4)[N+](C)(C)CC5=CC=CC=C5)OCCOCCO3
InChI
InChI=1S/C38H48N2O6/c1-39(2,29-31-11-7-5-8-12-31)33-15-17-35-37(27-33)45-25-21-42-22-26-46-38-28-34(40(3,4)30-32-13-9-6-10-14-32)16-18-36(38)44-24-20-41-19-23-43-35/h5-18,27-28H,19-26,29-30H2,1-4H3/q+2
InChIKey
CQIXZVNIUFNVHX-UHFFFAOYSA-N
Compound name
benzyl-[25-[benzyl(dimethyl)azaniumyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.35126 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.35854 239.8
[M+Na]+ 651.34048 256.5
[M+NH4]+ 646.38508 246.7
[M+K]+ 667.31442 250.5
[M-H]- 627.34398 259.3
[M+Na-2H]- 649.32593 248.3
[M]+ 628.35071 248.6
[M]- 628.35181 248.6
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.