CID 131769368

Cl(20:4(5z,8z,11z,14z)/22:5(7z,10z,13z,16z,19z)/22:6(4z,7z,10z,13z,16z,19z)/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C93H144O17P2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](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\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C93H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-43-47-50-54-58-62-66-70-74-78-91(96)104-84-88(109-92(97)79-75-71-67-63-59-55-51-46-40-36-32-28-24-20-16-12-8-4)85-107-111(99,100)105-81-87(94)82-106-112(101,102)108-86-89(83-103-90(95)77-73-69-65-61-57-53-49-45-39-35-31-27-23-19-15-11-7-3)110-93(98)80-76-72-68-64-60-56-52-48-44-42-38-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-28,33-40,43-44,47-49,51,53-56,58,60-61,63,65-67,70,87-89,94H,5-8,11-12,15-20,29-32,41-42,45-46,50,52,57,59,62,64,68-69,71-86H2,1-4H3,(H,99,100)(H,101,102)/b13-9-,14-10-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,47-43-,48-44-,53-49-,55-51-,58-54-,60-56-,65-61-,67-63-,70-66-/t87-,88-,89-/m1/s1
InChIKey
IYCBEBBKOZGPJF-IZORGQGBSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1594.9879 Da
Monoisotopic Mass

23.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1595.9952 443.6
[M+Na]+ 1617.9771 443.7
[M-H]- 1593.9806 441.7
[M+NH4]+ 1613.0217 465.6
[M+K]+ 1633.9511 458.4
[M+H-H2O]+ 1577.9852 425.6
[M+HCOO]- 1639.9861 429.7
[M+CH3COO]- 1654.0018 390.9
[M+Na-2H]- 1615.9626 410.0
[M]+ 1594.9874 470.4
[M]- 1594.9884 470.4
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.