PubChemLite - 1'-[1-(5z,8z,11z,14z-eicosatetraenoyl)-2-(9z-octadecenoyl)-sn-glycero-3-phospho],3'-[1-(5z,8z,11z,14z-eicosatetraenoyl)-2-hexadecanoyl-sn-glycero-3-phospho]-sn-glycerol (C83H144O17P2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=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\CCCCCCCC)O

InChI

InChI=1S/C83H144O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-44-47-51-55-59-63-67-80(85)93-73-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(100-83(88)70-66-62-58-54-50-46-40-35-31-27-23-19-15-11-7-3)74-94-81(86)68-64-60-56-52-48-45-42-39-37-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-37,40-42,44-45,51-52,55-56,77-79,84H,5-20,23-24,27-32,38-39,43,46-50,53-54,57-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,26-22-,36-33-,37-34-,40-35-,44-41-,45-42-,55-51-,56-52-/t77-,78+,79+/m0/s1

InChIKey

WLKYWAKUVAIBIV-ZGQGFQEDSA-N

Compound name

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

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1475.9952	414.8
[M+Na]+	1497.9771	413.0
[M+NH4]+	1493.0217	426.4
[M+K]+	1513.9511	422.1
[M-H]-	1473.9806	406.7
[M+Na-2H]-	1495.9626	405.9
[M]+	1474.9874	416.1
[M]-	1474.9884	416.1

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe