CID 105848

Trimethylolethane trilaurate

Structural Information

Molecular Formula
C41H78O6
SMILES
CCCCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
InChI
InChI=1S/C41H78O6/c1-5-8-11-14-17-20-23-26-29-32-38(42)45-35-41(4,36-46-39(43)33-30-27-24-21-18-15-12-9-6-2)37-47-40(44)34-31-28-25-22-19-16-13-10-7-3/h5-37H2,1-4H3
InChIKey
PBHKDCBZJONOSA-UHFFFAOYSA-N
Compound name
[3-dodecanoyloxy-2-(dodecanoyloxymethyl)-2-methylpropyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

666.57983 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.58711 270.5
[M+Na]+ 689.56905 275.0
[M-H]- 665.57255 258.9
[M+NH4]+ 684.61365 277.3
[M+K]+ 705.54299 279.5
[M+H-H2O]+ 649.57709 269.8
[M+HCOO]- 711.57803 273.9
[M+CH3COO]- 725.59368 278.0
[M+Na-2H]- 687.55450 253.4
[M]+ 666.57928 273.0
[M]- 666.58038 273.0
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