CID 66215

Trimethylolpropane trivalerate

Structural Information

Molecular Formula
C21H38O6
SMILES
CCCCC(=O)OCC(CC)(COC(=O)CCCC)COC(=O)CCCC
InChI
InChI=1S/C21H38O6/c1-5-9-12-18(22)25-15-21(8-4,16-26-19(23)13-10-6-2)17-27-20(24)14-11-7-3/h5-17H2,1-4H3
InChIKey
YHDXJOHRSLAGNZ-UHFFFAOYSA-N
Compound name
2,2-bis(pentanoyloxymethyl)butyl pentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

168
Patents

386.26685 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.27413 196.7
[M+Na]+ 409.25607 205.5
[M+NH4]+ 404.30067 206.8
[M+K]+ 425.23001 202.1
[M-H]- 385.25957 195.4
[M+Na-2H]- 407.24152 194.0
[M]+ 386.26630 201.5
[M]- 386.26740 201.5
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