CID 66216

Trimethylolpropane triheptanoate

Structural Information

Molecular Formula
C27H50O6
SMILES
CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCC
InChI
InChI=1S/C27H50O6/c1-5-9-12-15-18-24(28)31-21-27(8-4,22-32-25(29)19-16-13-10-6-2)23-33-26(30)20-17-14-11-7-3/h5-23H2,1-4H3
InChIKey
UQJDVLPHTXQTRP-UHFFFAOYSA-N
Compound name
2,2-bis(heptanoyloxymethyl)butyl heptanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

312
Patents

470.36075 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.368026 221.7
[M+Na]+ 493.349968 228.7
[M-H]- 469.353474 215.5
[M+NH4]+ 488.394573 228.9
[M+K]+ 509.323908 227.4
[M+H-H2O]+ 453.358010 222.7
[M+HCOO]- 515.358951 230.7
[M+CH3COO]- 529.374601 239.1
[M+Na-2H]- 491.335416 210.8
[M]+ 470.36020142 224.7
[M]- 470.36129858 224.7
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