CID 52926571

Pg(17:2(9z,12z)/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C45H77O10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C45H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25,27,42-43,46-47H,3-9,14-15,20,23-24,26,28-41H2,1-2H3,(H,50,51)/b12-10-,13-11-,18-16-,19-17-,22-21-,27-25-/t42-,43+/m0/s1
InChIKey
YNCPKPGNDMIKKB-BIKYFZNHSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.52545 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.53273 287.8
[M+Na]+ 831.51467 289.3
[M-H]- 807.51817 281.0
[M+NH4]+ 826.55927 294.2
[M+K]+ 847.48861 292.3
[M+H-H2O]+ 791.52271 277.4
[M+HCOO]- 853.52365 286.7
[M+CH3COO]- 867.53930 289.2
[M+Na-2H]- 829.50012 265.8
[M]+ 808.52490 286.3
[M]- 808.52600 286.3
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.