CID 52929416

Pa(22:6(4z,7z,10z,13z,16z,19z)/17:0)

Structural Information

Molecular Formula
C42H71O8P
SMILES
CCCCCCCCCCCCCCCCC(=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/C42H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-26,30,32,40H,3-4,6,8-10,12,14-16,18,20,23-24,27-29,31,33-39H2,1-2H3,(H2,45,46,47)/b7-5-,13-11-,19-17-,22-21-,26-25-,32-30-/t40-/m1/s1
InChIKey
DAOYGHPUEZMQGK-GAIPFUORSA-N
Compound name
[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.48865 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.49593 272.7
[M+Na]+ 757.47787 276.3
[M-H]- 733.48137 264.7
[M+NH4]+ 752.52247 278.4
[M+K]+ 773.45181 277.7
[M+H-H2O]+ 717.48591 263.0
[M+HCOO]- 779.48685 277.1
[M+CH3COO]- 793.50250 279.3
[M+Na-2H]- 755.46332 252.9
[M]+ 734.48810 270.3
[M]- 734.48920 270.3
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.