CID 106781

Trimethylolpropane valerate heptanoate

Structural Information

Molecular Formula
C18H34O5
SMILES
CCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCC
InChI
InChI=1S/C18H34O5/c1-4-7-9-10-12-17(21)23-15-18(6-3,13-19)14-22-16(20)11-8-5-2/h19H,4-15H2,1-3H3
InChIKey
CIPBJDPIFXKOLJ-UHFFFAOYSA-N
Compound name
[2-(hydroxymethyl)-2-(pentanoyloxymethyl)butyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

330.24063 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.24791 183.6
[M+Na]+ 353.22985 188.9
[M+NH4]+ 348.27445 186.7
[M+K]+ 369.20379 184.9
[M-H]- 329.23335 179.0
[M+Na-2H]- 351.21530 181.8
[M]+ 330.24008 182.5
[M]- 330.24118 182.5
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