CID 87202

Refchem:786007

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
2
Annotation Hits

0
References

1425
Patents

374.30322 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.310496 201.0
[M+Na]+ 397.292438 200.9
[M-H]- 373.295944 194.4
[M+NH4]+ 392.337043 195.7
[M+K]+ 413.266378 197.1
[M+H-H2O]+ 357.300480 194.3
[M+HCOO]- 419.301421 209.0
[M+CH3COO]- 433.317071 213.8
[M+Na-2H]- 395.277886 198.5
[M]+ 374.30267142 207.5
[M]- 374.30376858 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