CID 79186

Lauryl stearate

Structural Information

Molecular Formula
C30H60O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
InChI
InChI=1S/C30H60O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h3-29H2,1-2H3
InChIKey
JRTVEUGOGWTHTR-UHFFFAOYSA-N
Compound name
dodecyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

3035
Patents

452.45932 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.46660 231.9
[M+Na]+ 475.44854 229.2
[M-H]- 451.45204 215.5
[M+NH4]+ 470.49314 231.5
[M+K]+ 491.42248 223.5
[M+H-H2O]+ 435.45658 222.8
[M+HCOO]- 497.45752 242.4
[M+CH3COO]- 511.47317 241.6
[M+Na-2H]- 473.43399 224.9
[M]+ 452.45877 234.4
[M]- 452.45987 234.4
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