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

100
Patents

372.32397 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.331246 203.0
[M+Na]+ 395.313188 203.1
[M-H]- 371.316694 197.7
[M+NH4]+ 390.357793 199.3
[M+K]+ 411.287128 199.3
[M+H-H2O]+ 355.321230 196.2
[M+HCOO]- 417.322171 212.4
[M+CH3COO]- 431.337821 217.3
[M+Na-2H]- 393.298636 200.3
[M]+ 372.32342142 210.4
[M]- 372.32451858 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