CID 52927093

Pg(22:6(4z,7z,10z,13z,16z,19z)/18:1(9z))

Structural Information

Molecular Formula
C46H77O10P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,25,27,31,33,43-44,47-48H,3-4,6,8-10,12,14-16,20,24,26,28-30,32,34-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,23-18-,27-25-,33-31-/t43-,44+/m0/s1
InChIKey
CAYNNAPUMJLPCS-JAHUGASZSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

820.52545 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.53273 289.2
[M+Na]+ 843.51467 291.1
[M-H]- 819.51817 282.8
[M+NH4]+ 838.55927 295.9
[M+K]+ 859.48861 294.1
[M+H-H2O]+ 803.52271 278.7
[M+HCOO]- 865.52365 288.6
[M+CH3COO]- 879.53930 290.7
[M+Na-2H]- 841.50012 267.3
[M]+ 820.52490 287.6
[M]- 820.52600 287.6
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.