CID 131769614

Cl(22:5(7z,10z,13z,16z,19z)/16:0/22:5(7z,10z,13z,16z,19z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C91H148O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/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)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/C91H148O17P2/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/h9-11,13-15,21-23,25-27,33-38,42-47,52-56,58,85-87,92H,5-8,12,16-20,24,28-32,39-41,48-51,57,59-84H2,1-4H3,(H,97,98)(H,99,100)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,36-33-,37-34-,38-35-,45-42-,46-43-,47-44-,55-52-,56-53-,58-54-/t85-,86+,87+/m0/s1
InChIKey
CVZQCXJTUGHVAC-YSAWARAESA-N
Compound name
[(2R)-3-[[(2S)-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-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1575.0192 Da
Monoisotopic Mass

24.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1576.0265 427.8
[M+Na]+ 1598.0084 427.6
[M+NH4]+ 1593.0530 439.6
[M+K]+ 1613.9824 436.4
[M-H]- 1574.0119 421.6
[M+Na-2H]- 1595.9939 418.9
[M]+ 1575.0187 430.1
[M]- 1575.0197 430.1
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.