CID 66215

Dtxsid90889326

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

182
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 199.8
[M+Na]+ 409.25607 207.7
[M-H]- 385.25957 195.6
[M+NH4]+ 404.30067 207.0
[M+K]+ 425.23001 200.6
[M+H-H2O]+ 369.26411 193.0
[M+HCOO]- 431.26505 211.0
[M+CH3COO]- 445.28070 221.8
[M+Na-2H]- 407.24152 196.9
[M]+ 386.26630 203.1
[M]- 386.26740 203.1
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.