CID 3085467

Trimethylolpropane valerate diheptanoate

Structural Information

Molecular Formula
C25H46O6
SMILES
CCCCCCC(=O)OCC(CC)(COC(=O)CCCC)COC(=O)CCCCCC
InChI
InChI=1S/C25H46O6/c1-5-9-12-14-17-23(27)30-20-25(8-4,19-29-22(26)16-11-7-3)21-31-24(28)18-15-13-10-6-2/h5-21H2,1-4H3
InChIKey
UHSSSGAJFCVTIU-UHFFFAOYSA-N
Compound name
[2-(heptanoyloxymethyl)-2-(pentanoyloxymethyl)butyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.32944 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.33672 214.4
[M+Na]+ 465.31866 221.8
[M-H]- 441.32216 208.9
[M+NH4]+ 460.36326 221.7
[M+K]+ 481.29260 219.7
[M+H-H2O]+ 425.32670 215.7
[M+HCOO]- 487.32764 224.2
[M+CH3COO]- 501.34329 233.4
[M+Na-2H]- 463.30411 204.4
[M]+ 442.32889 217.5
[M]- 442.32999 217.5
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

No patent data available for this compound.