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-/m0/s1
InChIKey
YXOWZYXEPFCZEX-WBCKFURZSA-N
Compound name
[(2S)-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 283.5
[M+Na]+ 717.63672 286.6
[M-H]- 693.64022 266.2
[M+NH4]+ 712.68132 285.2
[M+K]+ 733.61066 291.4
[M+H-H2O]+ 677.64476 282.7
[M+HCOO]- 739.64570 282.1
[M+CH3COO]- 753.66135 282.7
[M+Na-2H]- 715.62217 263.6
[M]+ 694.64695 282.9
[M]- 694.64805 282.9
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.