CID 52929443

Pa(21:0/21:0)

Structural Information

Molecular Formula
C45H89O8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C45H89O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H2,48,49,50)/t43-/m1/s1
InChIKey
LNBLSNHHUJXZAB-VZUYHUTRSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

788.6295 Da
Monoisotopic Mass

18.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.63678 295.7
[M+Na]+ 811.61872 295.4
[M+NH4]+ 806.66332 299.4
[M+K]+ 827.59266 297.3
[M-H]- 787.62222 281.0
[M+Na-2H]- 809.60417 292.1
[M]+ 788.62895 292.5
[M]- 788.63005 292.5
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.