CID 131769485

Cl(22:5(4z,7z,10z,13z,16z)/18:1(9z)/22:5(4z,7z,10z,13z,16z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C93H150O17P2
SMILES
CCCCCCCC/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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C93H150O17P2/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/h21-23,25-27,33-39,43-49,53-54,56-58,60,65-66,68-70,72,87-89,94H,5-20,24,28-32,40-42,50-52,55,59,61-64,67,71,73-86H2,1-4H3,(H,99,100)(H,101,102)/b25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,46-43-,47-44-,48-45-,49-36-,57-53-,58-54-,60-56-,69-65-,70-66-,72-68-/t87-,88+,89+/m0/s1
InChIKey
ASQWAADPXHLKAR-KRJPTRELSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-bis[[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-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

1601.0348 Da
Monoisotopic Mass

25.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1602.0421 431.4
[M+Na]+ 1624.0240 431.4
[M+NH4]+ 1619.0686 443.3
[M+K]+ 1639.9980 440.2
[M-H]- 1600.0275 425.4
[M+Na-2H]- 1622.0095 422.3
[M]+ 1601.0343 433.9
[M]- 1601.0353 433.9
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.