CID 81572

[2,2-bis[(3,7-dimethyl-2,6-octadienyl)oxy]ethyl]benzene

Structural Information

Molecular Formula
C28H42O2
SMILES
CC(=CCCC(=CCOC(CC1=CC=CC=C1)OCC=C(C)CCC=C(C)C)C)C
InChI
InChI=1S/C28H42O2/c1-23(2)12-10-14-25(5)18-20-29-28(22-27-16-8-7-9-17-27)30-21-19-26(6)15-11-13-24(3)4/h7-9,12-13,16-19,28H,10-11,14-15,20-22H2,1-6H3
InChIKey
KJTMVMCIPAJMOH-UHFFFAOYSA-N
Compound name
2,2-bis(3,7-dimethylocta-2,6-dienoxy)ethylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

93
Patents

410.31848 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.325756 213.4
[M+Na]+ 433.307698 212.9
[M-H]- 409.311204 213.9
[M+NH4]+ 428.352303 223.6
[M+K]+ 449.281638 207.4
[M+H-H2O]+ 393.315740 204.9
[M+HCOO]- 455.316681 227.8
[M+CH3COO]- 469.332331 230.1
[M+Na-2H]- 431.293146 205.3
[M]+ 410.31793142 216.8
[M]- 410.31902858 216.8
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

patents stripe