CID 53480639

Pg(18:3(6z,9z,12z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C46H75O10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26-29,32,34,43-44,47-48H,3-10,15-16,20,24-25,30-31,33,35-42H2,1-2H3,(H,51,52)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t43-,44+/m0/s1
InChIKey
KURBGZBTPRBCFQ-MYMQDKSKSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

818.50977 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.51705 287.5
[M+Na]+ 841.49899 290.0
[M-H]- 817.50249 282.0
[M+NH4]+ 836.54359 294.6
[M+K]+ 857.47293 292.5
[M+H-H2O]+ 801.50703 277.1
[M+HCOO]- 863.50797 287.8
[M+CH3COO]- 877.52362 289.6
[M+Na-2H]- 839.48444 266.1
[M]+ 818.50922 285.7
[M]- 818.51032 285.7
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

No patent data available for this compound.