CID 53481889

Pgp(18:3n6/20:3n6)

Structural Information

Molecular Formula
C44H76O13P2
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)O)O
InChI
InChI=1S/C44H76O13P2/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/h11-14,17-19,21-22,24-25,27,41-42,45H,3-10,15-16,20,23,26,28-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,14-12-,19-17-,21-18-,24-22-,27-25-/t41-,42+/m0/s1
InChIKey
NREGTBZDEGZTQS-FHUCRLRLSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

874.47614 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.48342 303.0
[M+Na]+ 897.46536 301.0
[M-H]- 873.46886 299.7
[M+NH4]+ 892.50996 311.1
[M+K]+ 913.43930 303.7
[M+H-H2O]+ 857.47340 283.0
[M+HCOO]- 919.47434 301.3
[M+CH3COO]- 933.48999 295.2
[M+Na-2H]- 895.45081 276.9
[M]+ 874.47559 304.2
[M]- 874.47669 304.2
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.