CID 53481900

Pgp(18:3n3/18:2n6)

Structural Information

Molecular Formula
C42H74O13P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)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/h5,7,11-14,17-20,39-40,43H,3-4,6,8-10,15-16,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b7-5-,13-11-,14-12-,19-17-,20-18-/t39-,40+/m0/s1
InChIKey
YGJPTGGFWWXCQF-MLMWWJLQSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-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 286.3
[M+Na]+ 871.44967 287.9
[M+NH4]+ 866.49427 294.2
[M+K]+ 887.42361 289.7
[M-H]- 847.45317 281.9
[M+Na-2H]- 869.43512 286.7
[M]+ 848.45990 286.7
[M]- 848.46100 286.7
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.