CID 53481898

Pgp(18:3n3/18:1n7)

Structural Information

Molecular Formula
C42H76O13P2
SMILES
CCCCCC/C=C\CCCCCCCCCC(=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/C42H76O13P2/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/h5,7,11,13-14,16-17,19,39-40,43H,3-4,6,8-10,12,15,18,20-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b7-5-,13-11-,16-14-,19-17-/t39-,40+/m0/s1
InChIKey
GHDCXBSZDAAAOU-NHQSCMECSA-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] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.47614 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.48342 288.2
[M+Na]+ 873.46536 289.3
[M+NH4]+ 868.50996 296.1
[M+K]+ 889.43930 291.3
[M-H]- 849.46886 283.0
[M+Na-2H]- 871.45081 288.2
[M]+ 850.47559 288.4
[M]- 850.47669 288.4
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.