CID 118702228

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

Structural Information

Molecular Formula
C87H154O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C87H154O17P2/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/h21-22,25-26,33-34,37-38,44-45,48-49,56-57,60-61,81-83,88H,5-20,23-24,27-32,35-36,39-43,46-47,50-55,58-59,62-80H2,1-4H3,(H,93,94)(H,95,96)/b25-21-,26-22-,37-33-,38-34-,48-44-,49-45-,60-56-,61-57-/t81-,82-,83-/m1/s1
InChIKey
QVMRQCRVTDZGEM-MIOKXRQTSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 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]+ 1534.0735 443.1
[M+Na]+ 1556.0554 437.6
[M-H]- 1532.0589 434.5
[M+NH4]+ 1551.1000 462.1
[M+K]+ 1572.0294 455.6
[M+H-H2O]+ 1516.0635 424.6
[M+HCOO]- 1578.0644 422.6
[M+CH3COO]- 1592.0801 387.3
[M+Na-2H]- 1554.0409 406.2
[M]+ 1533.0657 469.2
[M]- 1533.0667 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.