CID 131769429

Cl(22:5(4z,7z,10z,13z,16z)/18:0/22:5(7z,10z,13z,16z,19z)/18:2(9z,12z))

Structural Information

Molecular Formula
C89H150O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=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)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C89H150O17P2/c1-5-9-13-17-21-25-29-33-37-39-41-43-47-49-53-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-55-51-45-35-31-27-23-19-15-11-7-3)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-46-36-32-28-24-20-16-12-8-4)80-100-87(92)74-70-66-62-58-54-50-48-44-42-40-38-34-30-26-22-18-14-10-6-2/h9,13,21-23,25-27,33-35,37-38,41-45,49-50,53-54,62,66,83-85,90H,5-8,10-12,14-20,24,28-32,36,39-40,46-48,51-52,55-61,63-65,67-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,25-21-,26-22-,27-23-,37-33-,38-34-,43-41-,44-42-,45-35-,53-49-,54-50-,66-62-/t83-,84-,85-/m1/s1
InChIKey
IKTHVECCCZVMGN-XFGWQOTESA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (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

1553.0348 Da
Monoisotopic Mass

26.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1554.0421 426.4
[M+Na]+ 1576.0240 425.2
[M+NH4]+ 1571.0686 438.0
[M+K]+ 1591.9980 434.5
[M-H]- 1552.0275 418.7
[M+Na-2H]- 1574.0095 416.9
[M]+ 1553.0343 428.1
[M]- 1553.0353 428.1
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.