CID 52929435

Pa(22:6(4z,7z,10z,13z,16z,19z)/22:1(11z))

Structural Information

Molecular Formula
C47H79O8P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O
InChI
InChI=1S/C47H79O8P/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/h5,7,11,13,17,19,22-25,29,31,35,37,45H,3-4,6,8-10,12,14-16,18,20-21,26-28,30,32-34,36,38-44H2,1-2H3,(H2,50,51,52)/b7-5-,13-11-,19-17-,24-22-,25-23-,31-29-,37-35-/t45-/m1/s1
InChIKey
STOWXHBCSKXNOR-KTUBCXNCSA-N
Compound name
[(2R)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.5513 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.55858 286.7
[M+Na]+ 825.54052 290.0
[M-H]- 801.54402 277.6
[M+NH4]+ 820.58512 292.7
[M+K]+ 841.51446 293.1
[M+H-H2O]+ 785.54856 276.5
[M+HCOO]- 847.54950 290.1
[M+CH3COO]- 861.56515 291.5
[M+Na-2H]- 823.52597 265.4
[M]+ 802.55075 284.6
[M]- 802.55185 284.6
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.