CID 19753426

Dinonadecanoin

Structural Information

Molecular Formula
C41H80O5
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-39(42)38-46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3
InChIKey
VSZCJVIEISRCQF-UHFFFAOYSA-N
Compound name
(2-hydroxy-3-nonadecanoyloxypropyl) nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

652.6006 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.60788 276.1
[M+Na]+ 675.58982 276.0
[M+NH4]+ 670.63442 276.7
[M+K]+ 691.56376 276.7
[M-H]- 651.59332 259.6
[M+Na-2H]- 673.57527 273.1
[M]+ 652.60005 271.8
[M]- 652.60115 271.8
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