CID 53478362

Dg(22:0/16:0/0:0)

Structural Information

Molecular Formula
C41H80O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1
InChIKey
IQNYOCFHHRCMKY-KDXMTYKHSA-N
Compound name
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
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

No patent data available for this compound.