CID 118703076

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

Structural Information

Molecular Formula
C85H144O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/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)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C85H144O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3/h21-23,25-27,33-38,41-44,46,48,54,56,58,60,79-81,86H,5-20,24,28-32,39-40,45,47,49-53,55,57,59,61-78H2,1-4H3,(H,91,92)(H,93,94)/b25-21-,26-22-,27-23-,37-33-,38-34-,41-35-,42-36-,46-43-,48-44-,58-54-,60-56-/t79-,80+,81+/m0/s1
InChIKey
VIYBHEYIYBQAAL-LRSUWMQXSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]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

1498.9879 Da
Monoisotopic Mass

24.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1499.9952 434.9
[M+Na]+ 1521.9771 431.4
[M-H]- 1497.9806 429.3
[M+NH4]+ 1517.0217 454.7
[M+K]+ 1537.9511 447.2
[M+H-H2O]+ 1481.9852 416.5
[M+HCOO]- 1543.9861 417.3
[M+CH3COO]- 1558.0018 382.4
[M+Na-2H]- 1519.9626 399.7
[M]+ 1498.9874 459.4
[M]- 1498.9884 459.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.