CID 21845366

68818-55-3

Structural Information

Molecular Formula
C34H66O5
SMILES
CCCCCCCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C34H66O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-32(36)38-30-34(6-3,29-35)31-39-33(37)28-26-24-22-20-18-16-14-12-10-8-5-2/h35H,4-31H2,1-3H3
InChIKey
AURQCRBEJUZCLB-UHFFFAOYSA-N
Compound name
[2-(hydroxymethyl)-2-(tetradecanoyloxymethyl)butyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

554.491 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.498276 245.3
[M+Na]+ 577.480218 249.5
[M-H]- 553.483724 232.9
[M+NH4]+ 572.524823 247.2
[M+K]+ 593.454158 251.1
[M+H-H2O]+ 537.488260 243.4
[M+HCOO]- 599.489201 251.2
[M+CH3COO]- 613.504851 255.4
[M+Na-2H]- 575.465666 229.7
[M]+ 554.49045142 246.4
[M]- 554.49154858 246.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe