CID 110973

Triethylhexanoin

Structural Information

Molecular Formula
C27H50O6
SMILES
CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC
InChI
InChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3
InChIKey
DGSZGZSCHSQXFV-UHFFFAOYSA-N
Compound name
2,3-bis(2-ethylhexanoyloxy)propyl 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

139
References

8179
Patents

470.36075 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.36803 231.9
[M+Na]+ 493.34997 232.9
[M+NH4]+ 488.39457 237.4
[M+K]+ 509.32391 231.9
[M-H]- 469.35347 225.8
[M+Na-2H]- 491.33542 235.2
[M]+ 470.36020 230.7
[M]- 470.36130 230.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe