CID 53480605

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

Structural Information

Molecular Formula
C44H77O10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,41-42,45-46H,3-4,6,8-10,12,14-16,19,22-23,25,27-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-17-,21-20-,26-24-/t41-,42+/m0/s1
InChIKey
AUXSCXICKMGRJE-SAQQATFDSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

796.52545 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.53273 286.5
[M+Na]+ 819.51467 287.6
[M-H]- 795.51817 279.2
[M+NH4]+ 814.55927 292.6
[M+K]+ 835.48861 290.7
[M+H-H2O]+ 779.52271 276.2
[M+HCOO]- 841.52365 285.0
[M+CH3COO]- 855.53930 287.7
[M+Na-2H]- 817.50012 264.4
[M]+ 796.52490 285.0
[M]- 796.52600 285.0
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.