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
2
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 221.8
[M+Na]+ 463.37579 230.4
[M-H]- 439.37929 213.9
[M+NH4]+ 458.42039 228.8
[M+K]+ 479.34973 229.4
[M+H-H2O]+ 423.38383 217.1
[M+HCOO]- 485.38477 224.2
[M+CH3COO]- 499.40042 238.0
[M+Na-2H]- 461.36124 215.1
[M]+ 440.38602 223.5
[M]- 440.38712 223.5
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