CID 116555

Trimethylolpropane monopalmitate

Structural Information

Molecular Formula
C22H44O4
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(CC)(CO)CO
InChI
InChI=1S/C22H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)26-20-22(4-2,18-23)19-24/h23-24H,3-20H2,1-2H3
InChIKey
ROXXKZWLQOWAJU-UHFFFAOYSA-N
Compound name
2,2-bis(hydroxymethyl)butyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

372.32397 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.33125 203.0
[M+Na]+ 395.31319 203.1
[M-H]- 371.31669 197.7
[M+NH4]+ 390.35779 199.3
[M+K]+ 411.28713 199.3
[M+H-H2O]+ 355.32123 196.2
[M+HCOO]- 417.32217 212.4
[M+CH3COO]- 431.33782 217.3
[M+Na-2H]- 393.29864 200.3
[M]+ 372.32342 210.4
[M]- 372.32452 210.4
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