CID 52929417

Pa(22:6(4z,7z,10z,13z,16z,19z)/17:1(9z))

Structural Information

Molecular Formula
C42H69O8P
SMILES
CCCCCCC/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/C42H69O8P/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/h5,7,11,13,16-19,21-22,25-26,30,32,40H,3-4,6,8-10,12,14-15,20,23-24,27-29,31,33-39H2,1-2H3,(H2,45,46,47)/b7-5-,13-11-,18-16-,19-17-,22-21-,26-25-,32-30-/t40-/m1/s1
InChIKey
FHOZNIJQJWKOPH-VFQZEPBMSA-N
Compound name
[(2R)-2-[(Z)-heptadec-9-enoyl]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

732.473 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.48028 271.0
[M+Na]+ 755.46222 275.3
[M-H]- 731.46572 263.9
[M+NH4]+ 750.50682 277.1
[M+K]+ 771.43616 276.2
[M+H-H2O]+ 715.47026 261.4
[M+HCOO]- 777.47120 276.4
[M+CH3COO]- 791.48685 278.1
[M+Na-2H]- 753.44767 251.7
[M]+ 732.47245 268.4
[M]- 732.47355 268.4
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.