CID 117332

26856-72-4

Structural Information

Molecular Formula
C27H52O4
SMILES
CCCCCCCCCCOC(=O)C(C)C(C)CC(C)C(=O)OCCCCCCCC
InChI
InChI=1S/C27H52O4/c1-6-8-10-12-14-15-17-19-21-31-27(29)25(5)23(3)22-24(4)26(28)30-20-18-16-13-11-9-7-2/h23-25H,6-22H2,1-5H3
InChIKey
CHHRPQGRBWDJFZ-UHFFFAOYSA-N
Compound name
1-O-decyl 6-O-octyl 2,3,5-trimethylhexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

440.38657 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.39385 228.0
[M+Na]+ 463.37579 229.3
[M+NH4]+ 458.42039 230.9
[M+K]+ 479.34973 227.3
[M-H]- 439.37929 217.9
[M+Na-2H]- 461.36124 214.9
[M]+ 440.38602 225.4
[M]- 440.38712 225.4
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