CID 118702871

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

Structural Information

Molecular Formula
C87H154O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCC)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C87H154O17P2/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/h21,23,25,27,33,35,37,39,44,46-47,50,55,58-59,62,81-83,88H,5-20,22,24,26,28-32,34,36,38,40-43,45,48-49,51-54,56-57,60-61,63-80H2,1-4H3,(H,93,94)(H,95,96)/b25-21-,27-23-,37-33-,39-35-,47-44-,50-46-,59-55-,62-58-/t81-,82+,83+/m0/s1
InChIKey
GCUBJMXWAZHPAB-VWEANJKJSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1533.0662 Da
Monoisotopic Mass

27.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1534.073476 443.1
[M+Na]+ 1556.055418 437.6
[M-H]- 1532.058924 434.5
[M+NH4]+ 1551.100023 462.1
[M+K]+ 1572.029358 455.6
[M+H-H2O]+ 1516.063460 424.6
[M+HCOO]- 1578.064401 422.6
[M+CH3COO]- 1592.080051 387.3
[M+Na-2H]- 1554.040866 406.2
[M]+ 1533.06565142 469.2
[M]- 1533.06674858 469.2
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.