CID 53481768

Pc(o-22:2(13z,16z)/22:3(10z,13z,16z))

Structural Information

Molecular Formula
C52H97NO7P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C52H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,27,29,51H,6-13,18-19,24-26,28,30-50H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-,29-27-/t51-/m1/s1
InChIKey
CEZAZXUWDFPTTE-FHIJIHMSSA-O
Compound name
2-[[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

88
Patents

878.70026 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.70754 310.0
[M+Na]+ 901.68948 311.7
[M-H]- 877.69298 300.2
[M+NH4]+ 896.73408 316.6
[M+K]+ 917.66342 316.8
[M+H-H2O]+ 861.69752 293.5
[M+HCOO]- 923.69846 316.4
[M+CH3COO]- 937.71411 307.7
[M+Na-2H]- 899.67493 286.2
[M]+ 878.69971 307.7
[M]- 878.70081 307.7
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.