CID 131769578

Cl(22:5(4z,7z,10z,13z,16z)/22:5(7z,10z,13z,16z,19z)/22:6(4z,7z,10z,13z,16z,19z)/18:1(11z))

Structural Information

Molecular Formula
C93H148O17P2
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)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
InChI
InChI=1S/C93H148O17P2/c1-5-9-13-17-21-25-29-33-37-40-43-46-50-53-57-61-65-69-73-77-90(95)103-83-88(109-92(97)79-75-71-67-63-59-55-49-36-32-28-24-20-16-12-8-4)85-107-111(99,100)105-81-87(94)82-106-112(101,102)108-86-89(110-93(98)80-76-72-68-64-60-56-52-48-45-42-39-35-31-27-23-19-15-11-7-3)84-104-91(96)78-74-70-66-62-58-54-51-47-44-41-38-34-30-26-22-18-14-10-6-2/h9,11,13,15,21-23,25-28,32-35,37-39,43-48,53-54,56-58,60,65-66,69-70,87-89,94H,5-8,10,12,14,16-20,24,29-31,36,40-42,49-52,55,59,61-64,67-68,71-86H2,1-4H3,(H,99,100)(H,101,102)/b13-9-,15-11-,25-21-,26-22-,27-23-,32-28-,37-33-,38-34-,39-35-,46-43-,47-44-,48-45-,57-53-,58-54-,60-56-,69-65-,70-66-/t87-,88-,89-/m1/s1
InChIKey
FOIHJCDYBWWFJF-WZPVYNSOSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-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

1599.0192 Da
Monoisotopic Mass

24.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1600.0265 445.1
[M+Na]+ 1622.0084 444.0
[M-H]- 1598.0119 441.6
[M+NH4]+ 1617.0530 466.6
[M+K]+ 1637.9824 459.8
[M+H-H2O]+ 1582.0165 427.0
[M+HCOO]- 1644.0174 429.7
[M+CH3COO]- 1658.0331 392.1
[M+Na-2H]- 1619.9939 410.8
[M]+ 1599.0187 472.4
[M]- 1599.0197 472.4
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.