CID 53481843

Pgp(18:1n7/20:3n9)

Structural Information

Molecular Formula
C44H80O13P2
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)O)O
InChI
InChI=1S/C44H80O13P2/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/h14,16-17,19,22,24,28,30,41-42,45H,3-13,15,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b16-14-,19-17-,24-22-,30-28-/t41-,42+/m0/s1
InChIKey
LFQJVKDJRLVVSG-XNROCPBCSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

878.50745 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.51473 294.7
[M+Na]+ 901.49667 295.7
[M+NH4]+ 896.54127 302.6
[M+K]+ 917.47061 298.0
[M-H]- 877.50017 288.9
[M+Na-2H]- 899.48212 294.1
[M]+ 878.50690 294.8
[M]- 878.50800 294.8
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.