CID 118702169

Cl(1'-[18:0/20:0],3'-[18:0/20:4(5z,8z,11z,14z)])

Structural Information

Molecular Formula
C85H158O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)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/C85H158O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-67-71-84(89)101-80(75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(76-96-83(88)70-66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h21,25,33,37,43,47,55,59,79-81,86H,5-20,22-24,26-32,34-36,38-42,44-46,48-54,56-58,60-78H2,1-4H3,(H,91,92)(H,93,94)/b25-21-,37-33-,47-43-,59-55-/t79-,80+,81+/m0/s1
InChIKey
PMCJWGKHQLNOJL-XWNPMLDMSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1513.0974 Da
Monoisotopic Mass

29.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1514.1047 445.0
[M+Na]+ 1536.0866 437.5
[M-H]- 1512.0901 433.9
[M+NH4]+ 1531.1312 462.9
[M+K]+ 1552.0606 456.6
[M+H-H2O]+ 1496.0947 426.3
[M+HCOO]- 1558.0956 422.0
[M+CH3COO]- 1572.1113 386.1
[M+Na-2H]- 1534.0721 406.8
[M]+ 1513.0969 471.0
[M]- 1513.0979 471.0
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.