CID 131800505

Dg(20:0/0:0/21:0)

Structural Information

Molecular Formula
C44H86O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C44H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-41-42(45)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42,45H,3-41H2,1-2H3/t42-/m1/s1
InChIKey
YXOWZYXEPFCZEX-HUESYALOSA-N
Compound name
[(2R)-2-hydroxy-3-icosanoyloxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.6475 Da
Monoisotopic Mass

18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.65478 285.8
[M+Na]+ 717.63672 285.4
[M+NH4]+ 712.68132 286.3
[M+K]+ 733.61066 286.7
[M-H]- 693.64022 268.3
[M+Na-2H]- 715.62217 281.9
[M]+ 694.64695 281.3
[M]- 694.64805 281.3
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.