CID 53481885

Pgp(18:3n6/18:2n6)

Structural Information

Molecular Formula
C42H74O13P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=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/C42H74O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23,25,39-40,43H,3-10,15-16,21-22,24,26-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,14-12-,19-17-,20-18-,25-23-/t39-,40+/m0/s1
InChIKey
OYWQLEFQIHHFDV-YTOJJJGQSA-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] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

848.46045 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.46773 298.4
[M+Na]+ 871.44967 296.2
[M-H]- 847.45317 295.1
[M+NH4]+ 866.49427 306.2
[M+K]+ 887.42361 298.5
[M+H-H2O]+ 831.45771 278.5
[M+HCOO]- 893.45865 296.6
[M+CH3COO]- 907.47430 291.3
[M+Na-2H]- 869.43512 272.6
[M]+ 848.45990 299.3
[M]- 848.46100 299.3
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.