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
5
Annotation Hits

139
References

6527
Patents

470.36075 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.368026 224.3
[M+Na]+ 493.349968 233.5
[M-H]- 469.353474 221.5
[M+NH4]+ 488.394573 236.3
[M+K]+ 509.323908 233.0
[M+H-H2O]+ 453.358010 229.3
[M+HCOO]- 515.358951 222.9
[M+CH3COO]- 529.374601 241.9
[M+Na-2H]- 491.335416 215.5
[M]+ 470.36020142 226.2
[M]- 470.36129858 226.2
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