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

112
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 199.8
[M+Na]+ 395.31319 204.4
[M+NH4]+ 390.35779 203.2
[M+K]+ 411.28713 198.5
[M-H]- 371.31669 195.4
[M+Na-2H]- 393.29864 197.2
[M]+ 372.32342 198.7
[M]- 372.32452 198.7
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