PubChemLite - 1'-[1-(5z,8z,11z,14z-eicosatetraenoyl)-2-(9z,12z-octadecadienoyl)-sn-glycero-3-phospho],3'-[1-(5z,8z,11z,14z-eicosatetraenoyl)-2-eicosanoyl-sn-glycero-3-phospho]-sn-glycerol (C87H150O17P2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)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)CCCCCCC/C=C\C/C=C\CCCCC)O

InChI

InChI=1S/C87H150O17P2/c1-5-9-13-17-21-25-29-33-37-40-44-47-51-55-59-63-67-71-84(89)97-77-82(103-86(91)73-69-65-61-57-53-49-43-36-32-28-24-20-16-12-8-4)79-101-105(93,94)99-75-81(88)76-100-106(95,96)102-80-83(104-87(92)74-70-66-62-58-54-50-46-42-39-35-31-27-23-19-15-11-7-3)78-98-85(90)72-68-64-60-56-52-48-45-41-38-34-30-26-22-18-14-10-6-2/h21-22,24-26,28,33-34,36-38,43-45,47-48,55-56,59-60,81-83,88H,5-20,23,27,29-32,35,39-42,46,49-54,57-58,61-80H2,1-4H3,(H,93,94)(H,95,96)/b25-21-,26-22-,28-24-,37-33-,38-34-,43-36-,47-44-,48-45-,59-55-,60-56-/t81-,82-,83-/m1/s1

InChIKey

IKBMZRZREQRYPG-ABFNPMLMSA-N

Compound name

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] icosanoate

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1530.0421	440.4
[M+Na]+	1552.0240	436.1
[M-H]-	1528.0275	433.4
[M+NH4]+	1547.0686	459.9
[M+K]+	1567.9980	453.0
[M+H-H2O]+	1512.0321	422.0
[M+HCOO]-	1574.0330	421.4
[M+CH3COO]-	1588.0487	386.3
[M+Na-2H]-	1550.0095	404.3
[M]+	1529.0343	466.1
[M]-	1529.0353	466.1

1'-[1-(5z,8z,11z,14z-eicosatetraenoyl)-2-(9z,12z-octadecadienoyl)-sn-glycero-3-phospho],3'-[1-(5z,8z,11z,14z-eicosatetraenoyl)-2-eicosanoyl-sn-glycero-3-phospho]-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe