CID 52926650

1-(6z,9z,12z-octadecatrienoyl)-2-eicosanoyl-glycero-3-phospho-(1'-sn-glycerol)

Structural Information

Molecular Formula
C44H81O10P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C44H81O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,25,27,41-42,45-46H,3-11,13,15-17,19-20,22-24,26,28-40H2,1-2H3,(H,49,50)/b14-12-,21-18-,27-25-/t41-,42+/m0/s1
InChIKey
PGGUPMNTOCMPKF-RCBRDGAASA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

800.55676 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.56404 290.2
[M+Na]+ 823.54598 290.7
[M+NH4]+ 818.59058 295.0
[M+K]+ 839.51992 292.9
[M-H]- 799.54948 280.5
[M+Na-2H]- 821.53143 288.5
[M]+ 800.55621 288.6
[M]- 800.55731 288.6
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.