CID 131769454

Cl(22:5(4z,7z,10z,13z,16z)/16:1(9z)/22:5(7z,10z,13z,16z,19z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C91H146O17P2
SMILES
CCCCCC/C=C\CCCCCCCC(=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)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C91H146O17P2/c1-5-9-13-17-21-25-29-33-36-39-42-45-48-52-55-59-63-67-71-75-88(93)101-81-86(107-90(95)77-73-69-65-61-57-51-32-28-24-20-16-12-8-4)83-105-109(97,98)103-79-85(92)80-104-110(99,100)106-84-87(108-91(96)78-74-70-66-62-58-54-50-47-44-41-38-35-31-27-23-19-15-11-7-3)82-102-89(94)76-72-68-64-60-56-53-49-46-43-40-37-34-30-26-22-18-14-10-6-2/h10-11,14-15,21-23,25-28,32-38,42-47,52-56,58,63,67,85-87,92H,5-9,12-13,16-20,24,29-31,39-41,48-51,57,59-62,64-66,68-84H2,1-4H3,(H,97,98)(H,99,100)/b14-10-,15-11-,25-21-,26-22-,27-23-,32-28-,36-33-,37-34-,38-35-,45-42-,46-43-,47-44-,55-52-,56-53-,58-54-,67-63-/t85-,86+,87+/m0/s1
InChIKey
KSFNFLAWZBKMOR-HKZKRDDMSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]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

1573.0035 Da
Monoisotopic Mass

24.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1574.0108 426.5
[M+Na]+ 1595.9927 426.7
[M+NH4]+ 1591.0373 438.5
[M+K]+ 1611.9667 435.3
[M-H]- 1571.9962 421.1
[M+Na-2H]- 1593.9782 417.9
[M]+ 1573.0030 429.1
[M]- 1573.0040 429.1
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.