CID 131769297

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

Structural Information

Molecular Formula
C93H146O17P2
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\CCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C93H146O17P2/c1-5-9-13-17-21-25-29-33-37-41-43-47-50-54-58-62-66-70-74-78-91(96)104-84-89(110-93(98)80-76-72-68-64-60-56-52-48-44-42-38-34-30-26-22-18-14-10-6-2)86-108-112(101,102)106-82-87(94)81-105-111(99,100)107-85-88(109-92(97)79-75-71-67-63-59-55-51-46-40-36-32-28-24-20-16-12-8-4)83-103-90(95)77-73-69-65-61-57-53-49-45-39-35-31-27-23-19-15-11-7-3/h10,14,21-28,33-40,43-44,47-49,51,53-56,58,60-61,63,65-67,70,87-89,94H,5-9,11-13,15-20,29-32,41-42,45-46,50,52,57,59,62,64,68-69,71-86H2,1-4H3,(H,99,100)(H,101,102)/b14-10-,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+/m0/s1
InChIKey
NEGQLKVNTWGBNN-KBLMXHNKSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (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

1597.0035 Da
Monoisotopic Mass

23.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1598.0108 428.9
[M+Na]+ 1619.9927 429.6
[M+NH4]+ 1615.0373 440.9
[M+K]+ 1635.9667 437.9
[M-H]- 1595.9962 424.2
[M+Na-2H]- 1617.9782 420.5
[M]+ 1597.0030 431.9
[M]- 1597.0040 431.9
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.