CID 52929418

Pa(22:6(4z,7z,10z,13z,16z,19z)/17:2(9z,12z))

Structural Information

Molecular Formula
C42H67O8P
SMILES
CCCC/C=C\C/C=C\CCCCCCCC(=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/C42H67O8P/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/h5,7,10-13,16-19,21-22,25-26,30,32,40H,3-4,6,8-9,14-15,20,23-24,27-29,31,33-39H2,1-2H3,(H2,45,46,47)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,26-25-,32-30-/t40-/m1/s1
InChIKey
CDGFCKOZHJOQCK-DFDNPKMOSA-N
Compound name
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-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

730.45734 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.46462 269.5
[M+Na]+ 753.44656 274.3
[M-H]- 729.45006 263.2
[M+NH4]+ 748.49116 275.9
[M+K]+ 769.42050 274.8
[M+H-H2O]+ 713.45460 259.9
[M+HCOO]- 775.45554 275.7
[M+CH3COO]- 789.47119 276.9
[M+Na-2H]- 751.43201 250.6
[M]+ 730.45679 266.7
[M]- 730.45789 266.7
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.