CID 3079341

4',4''-bis(trimethylammonium)dibenzo-18-crown-6 diiodide

Structural Information

Molecular Formula
C26H40N2O6
SMILES
C[N+](C)(C)C1=CC2=C(C=C1)OCCOCCOC3=C(C=C(C=C3)[N+](C)(C)C)OCCOCCO2
InChI
InChI=1S/C26H40N2O6/c1-27(2,3)21-7-9-23-25(19-21)33-17-13-30-14-18-34-26-20-22(28(4,5)6)8-10-24(26)32-16-12-29-11-15-31-23/h7-10,19-20H,11-18H2,1-6H3/q+2
InChIKey
LKAWMAGGEQVICM-UHFFFAOYSA-N
Compound name
trimethyl-[25-(trimethylazaniumyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.28864 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.29592 208.8
[M+Na]+ 499.27786 210.1
[M-H]- 475.28136 218.2
[M+NH4]+ 494.32246 207.7
[M+K]+ 515.25180 205.7
[M+H-H2O]+ 459.28590 210.1
[M+HCOO]- 521.28684 216.1
[M+CH3COO]- 535.30249 225.2
[M+Na-2H]- 497.26331 221.6
[M]+ 476.28809 205.7
[M]- 476.28919 205.7
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.