CID 118703079

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

Structural Information

Molecular Formula
C87H142O17P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=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/C87H142O17P2/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/h21-28,33-39,43-46,48-50,56-58,60-62,81-83,88H,5-20,29-32,40-42,47,51-55,59,63-80H2,1-4H3,(H,93,94)(H,95,96)/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,43-36-,48-44-,49-45-,50-46-,60-56-,61-57-,62-58-/t81-,82+,83+/m0/s1
InChIKey
MEFSWTNMBRIQIW-BQNLJZDPSA-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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1520.9722 Da
Monoisotopic Mass

23.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1521.9795 435.8
[M+Na]+ 1543.9614 433.8
[M-H]- 1519.9649 432.0
[M+NH4]+ 1539.0060 456.5
[M+K]+ 1559.9354 448.9
[M+H-H2O]+ 1503.9695 417.6
[M+HCOO]- 1565.9704 419.9
[M+CH3COO]- 1579.9861 384.0
[M+Na-2H]- 1541.9469 401.5
[M]+ 1520.9717 460.7
[M]- 1520.9727 460.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.