CID 131769219

Cl(20:4(5z,8z,11z,14z)/16:1(9z)/20:4(5z,8z,11z,14z)/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C85H140O17P2
SMILES
CCCCCC/C=C\CCCCCCCC(=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)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/C85H140O17P2/c1-5-9-13-17-21-25-29-33-36-39-42-46-49-53-57-61-65-69-82(87)95-75-80(101-84(89)71-67-63-59-55-51-45-32-28-24-20-16-12-8-4)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(102-85(90)72-68-64-60-56-52-48-44-41-38-35-31-27-23-19-15-11-7-3)76-96-83(88)70-66-62-58-54-50-47-43-40-37-34-30-26-22-18-14-10-6-2/h21-23,25-28,32-38,42-44,46-48,53-54,56-58,60,79-81,86H,5-20,24,29-31,39-41,45,49-52,55,59,61-78H2,1-4H3,(H,91,92)(H,93,94)/b25-21-,26-22-,27-23-,32-28-,36-33-,37-34-,38-35-,46-42-,47-43-,48-44-,57-53-,58-54-,60-56-/t79-,80+,81+/m0/s1
InChIKey
HGKYQAXGCAKAMA-GOPGSFBMSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1494.9565 Da
Monoisotopic Mass

22.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1495.9638 415.2
[M+Na]+ 1517.9457 414.8
[M+NH4]+ 1512.9903 427.0
[M+K]+ 1533.9197 423.2
[M-H]- 1493.9492 409.4
[M+Na-2H]- 1515.9312 407.1
[M]+ 1494.9560 417.4
[M]- 1494.9570 417.4
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.