CID 53480642

Pg(18:3(9z,12z,15z)/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C44H75O10P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-22,24,28,30,41-42,45-46H,3-5,7,9-11,13,15-16,20,23,25-27,29,31-40H2,1-2H3,(H,49,50)/b8-6-,14-12-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1
InChIKey
CVJUNXRDLROORG-ALASHDNDSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

794.50977 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.51705 284.1
[M+Na]+ 817.49899 286.0
[M+NH4]+ 812.54359 288.9
[M+K]+ 833.47293 287.8
[M-H]- 793.50249 276.8
[M+Na-2H]- 815.48444 283.7
[M]+ 794.50922 283.4
[M]- 794.51032 283.4
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