CID 109360

68425-97-8

Structural Information

Molecular Formula
C27H52O4
SMILES
CCCCCCCCCCOC(=O)C(C)CC(C)(C)CC(=O)OCCCCCCCC
InChI
InChI=1S/C27H52O4/c1-6-8-10-12-14-15-17-19-21-31-26(29)24(3)22-27(4,5)23-25(28)30-20-18-16-13-11-9-7-2/h24H,6-23H2,1-5H3
InChIKey
UJWASZQDZMOHER-UHFFFAOYSA-N
Compound name
1-O-decyl 6-O-octyl 2,4,4-trimethylhexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.38657 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.39385 218.6
[M+Na]+ 463.37579 226.1
[M-H]- 439.37929 210.2
[M+NH4]+ 458.42039 223.9
[M+K]+ 479.34973 225.4
[M+H-H2O]+ 423.38383 216.0
[M+HCOO]- 485.38477 226.7
[M+CH3COO]- 499.40042 236.9
[M+Na-2H]- 461.36124 208.0
[M]+ 440.38602 221.7
[M]- 440.38712 221.7
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.