CID 87202

Hexadecanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester

Structural Information

Molecular Formula
C21H42O5
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)26-19-21(16-22,17-23)18-24/h22-24H,2-19H2,1H3
InChIKey
VURIDHCIBBJUDI-UHFFFAOYSA-N
Compound name
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2505
Patents

374.30322 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.31050 201.0
[M+Na]+ 397.29244 200.9
[M-H]- 373.29594 194.4
[M+NH4]+ 392.33704 195.7
[M+K]+ 413.26638 197.1
[M+H-H2O]+ 357.30048 194.3
[M+HCOO]- 419.30142 209.0
[M+CH3COO]- 433.31707 213.8
[M+Na-2H]- 395.27789 198.5
[M]+ 374.30267 207.5
[M]- 374.30377 207.5
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