CID 131802824

Dg(22:0/i-19:0/0:0)

Structural Information

Molecular Formula
C44H86O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C44H86O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-31-34-37-43(46)48-40-42(39-45)49-44(47)38-35-32-29-26-23-20-17-18-21-24-27-30-33-36-41(2)3/h41-42,45H,4-40H2,1-3H3/t42-/m0/s1
InChIKey
HLFNMFAMMCEOMO-WBCKFURZSA-N
Compound name
[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

694.6475 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.65478 286.6
[M+Na]+ 717.63672 286.2
[M+NH4]+ 712.68132 287.9
[M+K]+ 733.61066 287.5
[M-H]- 693.64022 270.3
[M+Na-2H]- 715.62217 282.9
[M]+ 694.64695 282.5
[M]- 694.64805 282.5
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.