CID 3018182

71607-40-4

Structural Information

Molecular Formula
C27H52O4
SMILES
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(C)(C)CCC(C)C
InChI
InChI=1S/C27H52O4/c1-7-9-16-24(8-2)21-30-25(28)17-14-12-10-11-13-15-18-26(29)31-22-27(5,6)20-19-23(3)4/h23-24H,7-22H2,1-6H3
InChIKey
ZPVGSDRCZVNNAM-UHFFFAOYSA-N
Compound name
1-O-(2-ethylhexyl) 10-O-(2,2,5-trimethylhexyl) decanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.38657 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.393846 218.0
[M+Na]+ 463.375788 226.0
[M-H]- 439.379294 211.2
[M+NH4]+ 458.420393 225.0
[M+K]+ 479.349728 225.8
[M+H-H2O]+ 423.383830 215.9
[M+HCOO]- 485.384771 223.7
[M+CH3COO]- 499.400421 237.7
[M+Na-2H]- 461.361236 208.1
[M]+ 440.38602142 221.2
[M]- 440.38711858 221.2
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.