CID 16041787

59925-28-9

Structural Information

Molecular Formula
C43H84O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)O
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)47-39-41(44)40-48-43(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
InChIKey
VFEKBHKRXKVKGN-UHFFFAOYSA-N
Compound name
(2-hydroxy-3-icosanoyloxypropyl) icosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

20
Patents

680.6319 Da
Monoisotopic Mass

18.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.63918 280.2
[M+Na]+ 703.62112 283.5
[M-H]- 679.62462 263.3
[M+NH4]+ 698.66572 282.0
[M+K]+ 719.59506 287.9
[M+H-H2O]+ 663.62916 279.5
[M+HCOO]- 725.63010 279.3
[M+CH3COO]- 739.64575 280.1
[M+Na-2H]- 701.60657 260.8
[M]+ 680.63135 279.6
[M]- 680.63245 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

literature stripe

Patent stripe

patents stripe