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
2
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]+ 441.393846 218.6
[M+Na]+ 463.375788 226.1
[M-H]- 439.379294 210.2
[M+NH4]+ 458.420393 223.9
[M+K]+ 479.349728 225.4
[M+H-H2O]+ 423.383830 216.0
[M+HCOO]- 485.384771 226.7
[M+CH3COO]- 499.400421 236.9
[M+Na-2H]- 461.361236 208.0
[M]+ 440.38602142 221.7
[M]- 440.38711858 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.