CID 21845369

2-ethyl-2-(hydroxymethyl)propane-1,3-diyl palmitate

Structural Information

Molecular Formula
C38H74O5
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C38H74O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36(40)42-34-38(6-3,33-39)35-43-37(41)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h39H,4-35H2,1-3H3
InChIKey
AEFIQWRWYCOYPW-UHFFFAOYSA-N
Compound name
[2-(hexadecanoyloxymethyl)-2-(hydroxymethyl)butyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

610.55365 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.560926 259.1
[M+Na]+ 633.542868 262.5
[M-H]- 609.546374 245.1
[M+NH4]+ 628.587473 260.9
[M+K]+ 649.516808 265.8
[M+H-H2O]+ 593.550910 256.7
[M+HCOO]- 655.551851 263.4
[M+CH3COO]- 669.567501 266.5
[M+Na-2H]- 631.528316 241.7
[M]+ 610.55310142 260.0
[M]- 610.55419858 260.0
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