CID 131822382

Pa(a-21:0/22:0)

Structural Information

Molecular Formula
C46H91O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)O
InChI
InChI=1S/C46H91O8P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-34-37-40-46(48)54-44(42-53-55(49,50)51)41-52-45(47)39-36-33-30-27-24-21-19-18-20-23-26-29-32-35-38-43(3)5-2/h43-44H,4-42H2,1-3H3,(H2,49,50,51)/t43?,44-/m1/s1
InChIKey
ZDZGQRKDHFGCCC-JXDVSCHGSA-N
Compound name
[(2R)-1-(18-methylicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

802.64514 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.65242 299.4
[M+Na]+ 825.63436 298.9
[M+NH4]+ 820.67896 303.9
[M+K]+ 841.60830 301.1
[M-H]- 801.63786 285.6
[M+Na-2H]- 823.61981 295.8
[M]+ 802.64459 296.5
[M]- 802.64569 296.5
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.