CID 52929431

Pa(22:6(4z,7z,10z,13z,16z,19z)/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C45H69O8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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/C45H69O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,26-29,32-35,43H,3-4,6,8-10,15-16,21,23,25,30-31,36-42H2,1-2H3,(H2,48,49,50)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t43-/m1/s1
InChIKey
MWRXSGHMCFHIFI-ZQOGXRPTSA-N
Compound name
[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

768.473 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.48028 275.8
[M+Na]+ 791.46222 280.2
[M+NH4]+ 786.50682 279.5
[M+K]+ 807.43616 280.8
[M-H]- 767.46572 269.0
[M+Na-2H]- 789.44767 276.6
[M]+ 768.47245 275.6
[M]- 768.47355 275.6
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.