CID 52929314

Pa(22:0/22:1(11z))

Structural Information

Molecular Formula
C47H91O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C47H91O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,45H,3-21,23,25-44H2,1-2H3,(H2,50,51,52)/b24-22-/t45-/m1/s1
InChIKey
WBYIWZXSBGRXDO-ZYNHVBFMSA-N
Compound name
[(2R)-2-[(Z)-docos-11-enoyl]oxy-3-phosphonooxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.64514 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.65242 298.3
[M+Na]+ 837.63436 297.9
[M-H]- 813.63786 284.2
[M+NH4]+ 832.67896 302.3
[M+K]+ 853.60830 303.8
[M+H-H2O]+ 797.64240 287.8
[M+HCOO]- 859.64334 296.5
[M+CH3COO]- 873.65899 298.4
[M+Na-2H]- 835.61981 274.0
[M]+ 814.64459 297.4
[M]- 814.64569 297.4
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.