PubChemLite - 1'-[1-(5z,8z,11z,14z-eicosatetraenoyl)-2-(9z-octadecenoyl)-sn-glycero-3-phospho],3'-[1-octadecanoyl-2-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycero-3-phospho]-sn-glycerol (C85H148O17P2)

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)CCCCCCC/C=C\CCCCCCCC)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C85H148O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-46-50-54-58-62-66-70-83(88)96-76-80(101-84(89)71-67-63-59-55-51-47-42-36-32-28-24-20-16-12-8-4)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-34,36-38,42-44,46,48,54,56,58,60,79-81,86H,5-20,23-24,27-32,35,39-41,45,47,49-53,55,57,59,61-78H2,1-4H3,(H,91,92)(H,93,94)/b25-21-,26-22-,37-33-,38-34-,42-36-,46-43-,48-44-,58-54-,60-56-/t79-,80-,81-/m1/s1

InChIKey

KTKOMTBIDOIXMH-CENNHKTHSA-N

Compound name

[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1504.0265	419.8
[M+Na]+	1526.0084	417.8
[M+NH4]+	1521.0530	431.3
[M+K]+	1541.9824	427.3
[M-H]-	1502.0119	411.1
[M+Na-2H]-	1523.9939	410.4
[M]+	1503.0187	420.9
[M]-	1503.0197	420.9

1'-[1-(5z,8z,11z,14z-eicosatetraenoyl)-2-(9z-octadecenoyl)-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