CID 53481829

Pgp(18:0/20:3n6)

Structural Information

Molecular Formula
C44H82O13P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H82O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,41-42,45H,3-10,12,14-16,18,20-21,23,25-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,19-17-,24-22-/t41-,42+/m0/s1
InChIKey
CMIZWXSJHQJGCC-MNQIWUGTSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

880.5231 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.53038 296.6
[M+Na]+ 903.51232 297.1
[M+NH4]+ 898.55692 304.4
[M+K]+ 919.48626 299.5
[M-H]- 879.51582 290.0
[M+Na-2H]- 901.49777 295.5
[M]+ 880.52255 296.3
[M]- 880.52365 296.3
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.