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

340
Patents

470.36075 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.36803 224.8
[M+Na]+ 493.34997 226.4
[M+NH4]+ 488.39457 228.1
[M+K]+ 509.32391 224.0
[M-H]- 469.35347 214.8
[M+Na-2H]- 491.33542 227.6
[M]+ 470.36020 222.5
[M]- 470.36130 222.5
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