CID 537376

1,3-propanediyl dilaurate

Structural Information

Molecular Formula
C27H52O4
SMILES
CCCCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCCCC
InChI
InChI=1S/C27H52O4/c1-3-5-7-9-11-13-15-17-19-22-26(28)30-24-21-25-31-27(29)23-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
InChIKey
RREUCPUHQJKHDY-UHFFFAOYSA-N
Compound name
3-dodecanoyloxypropyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

440.38657 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.393846 223.8
[M+Na]+ 463.375788 230.6
[M-H]- 439.379294 210.9
[M+NH4]+ 458.420393 225.6
[M+K]+ 479.349728 218.5
[M+H-H2O]+ 423.383830 215.1
[M+HCOO]- 485.384771 232.8
[M+CH3COO]- 499.400421 235.8
[M+Na-2H]- 461.361236 217.4
[M]+ 440.38602142 224.9
[M]- 440.38711858 224.9
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