CID 66217

2-ethyl-2-(((1-oxodecyl)oxy)methyl)-1,3-propanediyl didecanoate

Structural Information

Molecular Formula
C36H68O6
SMILES
CCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC
InChI
InChI=1S/C36H68O6/c1-5-9-12-15-18-21-24-27-33(37)40-30-36(8-4,31-41-34(38)28-25-22-19-16-13-10-6-2)32-42-35(39)29-26-23-20-17-14-11-7-3/h5-32H2,1-4H3
InChIKey
QQGBDFMKLXCNHD-UHFFFAOYSA-N
Compound name
2,2-bis(decanoyloxymethyl)butyl decanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

723
Patents

596.5016 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.50888 253.6
[M+Na]+ 619.49082 259.0
[M-H]- 595.49432 243.9
[M+NH4]+ 614.53542 260.5
[M+K]+ 635.46476 261.4
[M+H-H2O]+ 579.49886 253.4
[M+HCOO]- 641.49980 258.9
[M+CH3COO]- 655.51545 264.4
[M+Na-2H]- 617.47627 238.6
[M]+ 596.50105 256.1
[M]- 596.50215 256.1
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