CID 9543782

1,2-dieicosanoyl-sn-glycerol

Structural Information

Molecular Formula
C43H84O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C43H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41,44H,3-40H2,1-2H3/t41-/m0/s1
InChIKey
AGUTXIBMYVFOMK-RWYGWLOXSA-N
Compound name
[(2S)-3-hydroxy-2-icosanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

57
Patents

680.6319 Da
Monoisotopic Mass

18.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.639176 280.2
[M+Na]+ 703.621118 283.5
[M-H]- 679.624624 263.3
[M+NH4]+ 698.665723 282.0
[M+K]+ 719.595058 287.9
[M+H-H2O]+ 663.629160 279.5
[M+HCOO]- 725.630101 279.3
[M+CH3COO]- 739.645751 280.1
[M+Na-2H]- 701.606566 260.8
[M]+ 680.63135142 279.6
[M]- 680.63244858 279.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe