CID 131769393

Cl(22:5(4z,7z,10z,13z,16z)/16:0/22:5(4z,7z,10z,13z,16z)/16:1(9z))

Structural Information

Molecular Formula
C85H144O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O
InChI
InChI=1S/C85H144O17P2/c1-5-9-13-17-21-25-29-33-35-37-39-41-43-47-49-53-57-61-65-69-82(87)95-75-80(101-84(89)71-67-63-59-55-51-45-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(102-85(90)72-68-64-60-56-52-46-32-28-24-20-16-12-8-4)76-96-83(88)70-66-62-58-54-50-48-44-42-40-38-36-34-30-26-22-18-14-10-6-2/h21-22,25-27,31,33-36,39-42,47-50,57-58,61-62,79-81,86H,5-20,23-24,28-30,32,37-38,43-46,51-56,59-60,63-78H2,1-4H3,(H,91,92)(H,93,94)/b25-21-,26-22-,31-27-,35-33-,36-34-,41-39-,42-40-,49-47-,50-48-,61-57-,62-58-/t79-,80-,81-/m1/s1
InChIKey
UPGKGDQSQBWHNH-HJRLXBBASA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1498.9879 Da
Monoisotopic Mass

24.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1499.9952 417.6
[M+Na]+ 1521.9771 416.4
[M+NH4]+ 1517.0217 429.3
[M+K]+ 1537.9511 425.4
[M-H]- 1497.9806 410.3
[M+Na-2H]- 1519.9626 408.8
[M]+ 1498.9874 419.3
[M]- 1498.9884 419.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.