PubChemLite - 1'-[1,2-di-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycero-3-phospho],3'-[1-octadecanoyl-2-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycero-3-phospho]-sn-glycerol (C87H146O17P2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C87H146O17P2/c1-5-9-13-17-21-25-29-33-37-40-44-48-52-56-60-64-68-72-85(90)98-78-83(104-87(92)74-70-66-62-58-54-50-46-42-39-35-31-27-23-19-15-11-7-3)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(77-97-84(89)71-67-63-59-55-51-47-43-36-32-28-24-20-16-12-8-4)103-86(91)73-69-65-61-57-53-49-45-41-38-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-35,37-39,44-46,48-50,56-58,60-62,81-83,88H,5-20,24,28-32,36,40-43,47,51-55,59,63-80H2,1-4H3,(H,93,94)(H,95,96)/b25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,48-44-,49-45-,50-46-,60-56-,61-57-,62-58-/t81-,82+,83+/m0/s1

InChIKey

ODFISSRFBRWLNK-BWWQUBGASA-N

Compound name

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1526.0108	421.5
[M+Na]+	1547.9927	420.5
[M+NH4]+	1543.0373	433.1
[M+K]+	1563.9667	429.5
[M-H]-	1523.9962	414.3
[M+Na-2H]-	1545.9782	412.5
[M]+	1525.0030	423.3
[M]-	1525.0040	423.3

1'-[1,2-di-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycero-3-phospho],3'-[1-octadecanoyl-2-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycero-3-phospho]-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe