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]+ 485.38368 217.5
[M+Na]+ 507.36562 214.6
[M-H]- 483.36912 221.9
[M+NH4]+ 502.41022 215.5
[M+K]+ 523.33956 220.1
[M+H-H2O]+ 467.37366 215.8
[M+HCOO]- 529.37460 212.6
[M+CH3COO]- 543.39025 230.9
[M+Na-2H]- 505.35107 217.3
[M]+ 484.37585 208.4
[M]- 484.37695 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.