CID 118702408

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

Structural Information

Molecular Formula
C87H152O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)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/C87H152O17P2/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/h21,23,25,27,33,35-37,39,43-44,46,48,50,56,58,60,62,81-83,88H,5-20,22,24,26,28-32,34,38,40-42,45,47,49,51-55,57,59,61,63-80H2,1-4H3,(H,93,94)(H,95,96)/b25-21-,27-23-,37-33-,39-35-,43-36-,48-44-,50-46-,60-56-,62-58-/t81-,82-,83-/m1/s1
InChIKey
HJEUQRAZCYJXKL-CHZHOVPESA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1531.0505 Da
Monoisotopic Mass

26.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1532.0578 441.7
[M+Na]+ 1554.0397 436.8
[M-H]- 1530.0432 433.9
[M+NH4]+ 1549.0843 461.0
[M+K]+ 1570.0137 454.3
[M+H-H2O]+ 1514.0478 423.2
[M+HCOO]- 1576.0487 422.0
[M+CH3COO]- 1590.0644 386.8
[M+Na-2H]- 1552.0252 405.2
[M]+ 1531.0500 467.6
[M]- 1531.0510 467.6
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.