CID 165415615

Pg(22:5(7z,10z,13z,16z,19z)/15:0)

Structural Information

Molecular Formula
C43H75O10P
SMILES
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/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/C43H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,40-41,44-45H,3-4,6,8-10,12,14-16,19,22,24,26-39H2,1-2H3,(H,48,49)/b7-5-,13-11-,18-17-,21-20-,25-23-/t40-,41+/m0/s1
InChIKey
DKMHPAFLIXBUIW-ZXJQXHJKSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.50977 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.51705 283.4
[M+Na]+ 805.49899 284.6
[M-H]- 781.50249 276.5
[M+NH4]+ 800.54359 289.5
[M+K]+ 821.47293 287.3
[M+H-H2O]+ 765.50703 273.1
[M+HCOO]- 827.50797 282.2
[M+CH3COO]- 841.52362 285.1
[M+Na-2H]- 803.48444 261.6
[M]+ 782.50922 281.7
[M]- 782.51032 281.7
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.