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 186.1
[M+Na]+ 353.22985 188.4
[M-H]- 329.23335 183.2
[M+NH4]+ 348.27445 199.5
[M+K]+ 369.20379 187.0
[M+H-H2O]+ 313.23789 179.9
[M+HCOO]- 375.23883 202.6
[M+CH3COO]- 389.25448 209.3
[M+Na-2H]- 351.21530 185.0
[M]+ 330.24008 194.0
[M]- 330.24118 194.0
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