CID 3038127

4',4''(5'')-di-tert-butyldicyclohexano-18-crown-6

Structural Information

Molecular Formula
C28H52O6
SMILES
CC(C)(C)C1CCC2C(C1)OCCOCCOC3CCC(CC3OCCOCCO2)C(C)(C)C
InChI
InChI=1S/C28H52O6/c1-27(2,3)21-7-9-23-25(19-21)33-17-13-29-12-16-32-24-10-8-22(28(4,5)6)20-26(24)34-18-14-30-11-15-31-23/h21-26H,7-20H2,1-6H3
InChIKey
QQCYFUYEXBIXFJ-UHFFFAOYSA-N
Compound name
11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

11
Patents

484.3764 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.383676 217.5
[M+Na]+ 507.365618 214.6
[M-H]- 483.369124 221.9
[M+NH4]+ 502.410223 215.5
[M+K]+ 523.339558 220.1
[M+H-H2O]+ 467.373660 215.8
[M+HCOO]- 529.374601 212.6
[M+CH3COO]- 543.390251 230.9
[M+Na-2H]- 505.351066 217.3
[M]+ 484.37585142 208.4
[M]- 484.37694858 208.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe