CID 169043

Dtxsid5067477

Structural Information

Molecular Formula
C28H40O6
SMILES
CC(C)(C)C1=CC2=C(C=C1)OCCOCCOC3=C(C=CC(=C3)C(C)(C)C)OCCOCCO2
InChI
InChI=1S/C28H40O6/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/h7-10,19-20H,11-18H2,1-6H3
InChIKey
ODEWVZWKIFSVMI-UHFFFAOYSA-N
Compound name
11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

19
Patents

472.2825 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.28978 213.6
[M+Na]+ 495.27172 216.6
[M-H]- 471.27522 220.8
[M+NH4]+ 490.31632 212.6
[M+K]+ 511.24566 221.8
[M+H-H2O]+ 455.27976 211.3
[M+HCOO]- 517.28070 217.0
[M+CH3COO]- 531.29635 228.4
[M+Na-2H]- 493.25717 218.3
[M]+ 472.28195 212.5
[M]- 472.28305 212.5
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