CID 131822051

Pa(20:5(5z,8z,11z,14z,17z)/22:5(7z,10z,13z,16z,19z))

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

768.473 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.48028 276.1
[M+Na]+ 791.46222 281.6
[M-H]- 767.46572 270.3
[M+NH4]+ 786.50682 283.1
[M+K]+ 807.43616 282.4
[M+H-H2O]+ 751.47026 266.3
[M+HCOO]- 813.47120 282.8
[M+CH3COO]- 827.48685 282.6
[M+Na-2H]- 789.44767 257.0
[M]+ 768.47245 273.2
[M]- 768.47355 273.2
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.