CID 52929422

Pa(22:6(4z,7z,10z,13z,16z,19z)/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C43H67O8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=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/C43H67O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,25,27-28,30-31,33,41H,3-4,6,8-10,15-16,20,24,26,29,32,34-40H2,1-2H3,(H2,46,47,48)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-,33-31-/t41-/m1/s1
InChIKey
IPWRFPLEQAXPLY-BUKOANQHSA-N
Compound name
[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

742.45734 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.46462 271.2
[M+Na]+ 765.44656 276.5
[M-H]- 741.45006 265.4
[M+NH4]+ 760.49116 278.0
[M+K]+ 781.42050 276.9
[M+H-H2O]+ 725.45460 261.6
[M+HCOO]- 787.45554 277.8
[M+CH3COO]- 801.47119 278.4
[M+Na-2H]- 763.43201 252.4
[M]+ 742.45679 268.3
[M]- 742.45789 268.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.