CID 52929346

Pa(22:1(11z)/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C47H83O8P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H83O8P/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/h12,14,18,20-21,23-24,26,30,32,45H,3-11,13,15-17,19,22,25,27-29,31,33-44H2,1-2H3,(H2,50,51,52)/b14-12-,20-18-,23-21-,26-24-,32-30-/t45-/m1/s1
InChIKey
QWJDEKYVOMFGBY-DPIYVFIGSA-N
Compound name
[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

806.5826 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.58988 290.2
[M+Na]+ 829.57182 292.3
[M-H]- 805.57532 279.4
[M+NH4]+ 824.61642 295.5
[M+K]+ 845.54576 296.3
[M+H-H2O]+ 789.57986 279.9
[M+HCOO]- 851.58080 291.8
[M+CH3COO]- 865.59645 293.8
[M+Na-2H]- 827.55727 267.9
[M]+ 806.58205 288.5
[M]- 806.58315 288.5
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.