CID 118702623

1'-[1-(9z,12z-octadecadienoyl)-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
C87H150O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=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/C87H150O17P2/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/h21,23-25,27-28,33,35-37,39,43-44,46,48,50,56,58,60,62,81-83,88H,5-20,22,26,29-32,34,38,40-42,45,47,49,51-55,57,59,61,63-80H2,1-4H3,(H,93,94)(H,95,96)/b25-21-,27-23-,28-24-,37-33-,39-35-,43-36-,48-44-,50-46-,60-56-,62-58-/t81-,82-,83-/m1/s1
InChIKey
YEHKXAPPYKOXPU-UQUBKRQMSA-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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1529.0348 Da
Monoisotopic Mass

26.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1530.0421 440.4
[M+Na]+ 1552.0240 436.1
[M-H]- 1528.0275 433.4
[M+NH4]+ 1547.0686 459.9
[M+K]+ 1567.9980 453.0
[M+H-H2O]+ 1512.0321 422.0
[M+HCOO]- 1574.0330 421.4
[M+CH3COO]- 1588.0487 386.3
[M+Na-2H]- 1550.0095 404.3
[M]+ 1529.0343 466.1
[M]- 1529.0353 466.1
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.