CID 52929268

Pa(20:5(5z,8z,11z,14z,17z)/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C45H71O8P
SMILES
CCCCC/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/C45H71O8P/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/h6,8,11-14,17-20,22,24-25,27-28,30-31,33,43H,3-5,7,9-10,15-16,21,23,26,29,32,34-42H2,1-2H3,(H2,48,49,50)/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-/t43-/m1/s1
InChIKey
GTPWQZFQXQWPBX-TWLINLSFSA-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)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

770.48865 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.49593 277.4
[M+Na]+ 793.47787 282.4
[M-H]- 769.48137 270.8
[M+NH4]+ 788.52247 284.2
[M+K]+ 809.45181 283.6
[M+H-H2O]+ 753.48591 267.6
[M+HCOO]- 815.48685 283.3
[M+CH3COO]- 829.50250 283.8
[M+Na-2H]- 791.46332 257.9
[M]+ 770.48810 274.7
[M]- 770.48920 274.7
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

patents stripe