CID 91368

2,2-bis(tetradecanoyloxymethyl)butyl tetradecanoate

Structural Information

Molecular Formula
C48H92O6
SMILES
CCCCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C48H92O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-45(49)52-42-48(8-4,43-53-46(50)40-37-34-31-28-25-22-19-16-13-10-6-2)44-54-47(51)41-38-35-32-29-26-23-20-17-14-11-7-3/h5-44H2,1-4H3
InChIKey
OSBNQQXXUPNGNT-UHFFFAOYSA-N
Compound name
2,2-bis(tetradecanoyloxymethyl)butyl tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

199
Patents

764.6894 Da
Monoisotopic Mass

19.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.696676 293.2
[M+Na]+ 787.678618 296.6
[M-H]- 763.682124 279.0
[M+NH4]+ 782.723223 299.9
[M+K]+ 803.652558 303.9
[M+H-H2O]+ 747.686660 291.8
[M+HCOO]- 809.687601 294.0
[M+CH3COO]- 823.703251 296.4
[M+Na-2H]- 785.664066 273.4
[M]+ 764.68885142 296.0
[M]- 764.68994858 296.0
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