CID 52926683

Pg(18:3(9z,12z,15z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C44H71O10P
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H71O10P/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/h5-8,11-14,17-19,21-22,24,28,30,41-42,45-46H,3-4,9-10,15-16,20,23,25-27,29,31-40H2,1-2H3,(H,49,50)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1
InChIKey
AATLZNQHIYZANC-ILQOPNKWSA-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,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.4785 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.48578 281.4
[M+Na]+ 813.46772 284.2
[M-H]- 789.47122 276.6
[M+NH4]+ 808.51232 288.5
[M+K]+ 829.44166 285.9
[M+H-H2O]+ 773.47576 271.2
[M+HCOO]- 835.47670 282.4
[M+CH3COO]- 849.49235 284.3
[M+Na-2H]- 811.45317 260.7
[M]+ 790.47795 279.2
[M]- 790.47905 279.2
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.