CID 131822381

Pa(a-21:0/21:0)

Structural Information

Molecular Formula
C45H89O8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)O
InChI
InChI=1S/C45H89O8P/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-33-36-39-45(47)53-43(41-52-54(48,49)50)40-51-44(46)38-35-32-29-26-23-20-18-17-19-22-25-28-31-34-37-42(3)5-2/h42-43H,4-41H2,1-3H3,(H2,48,49,50)/t42?,43-/m1/s1
InChIKey
WFRXRCCDQWQVPB-XFCPCMSTSA-N
Compound name
[(2R)-1-(18-methylicosanoyloxy)-3-phosphonooxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

788.6295 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.63678 296.2
[M+Na]+ 811.61872 295.8
[M+NH4]+ 806.66332 300.7
[M+K]+ 827.59266 297.8
[M-H]- 787.62222 282.7
[M+Na-2H]- 809.60417 292.9
[M]+ 788.62895 293.4
[M]- 788.63005 293.4
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

No patent data available for this compound.