CID 131769370

Cl(20:4(5z,8z,11z,14z)/22:5(7z,10z,13z,16z,19z)/22:6(4z,7z,10z,13z,16z,19z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C95H146O17P2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](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\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C95H146O17P2/c1-5-9-13-17-21-25-29-33-37-41-44-48-52-56-60-64-68-72-76-80-93(98)106-86-91(112-95(100)82-78-74-70-66-62-58-54-50-46-43-39-35-31-27-23-19-15-11-7-3)88-110-114(103,104)108-84-89(96)83-107-113(101,102)109-87-90(85-105-92(97)79-75-71-67-63-59-55-51-47-40-36-32-28-24-20-16-12-8-4)111-94(99)81-77-73-69-65-61-57-53-49-45-42-38-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-28,33-40,44-46,48-51,55-58,60-63,67-68,72,89-91,96H,5-8,12,16-20,29-32,41-43,47,52-54,59,64-66,69-71,73-88H2,1-4H3,(H,101,102)(H,103,104)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,48-44-,49-45-,50-46-,55-51-,60-56-,61-57-,62-58-,67-63-,72-68-/t89-,90+,91+/m0/s1
InChIKey
SAIPMVMBCGKLGZ-NRHRYVLISA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (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

1621.0035 Da
Monoisotopic Mass

23.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1622.0108 446.7
[M+Na]+ 1643.9927 447.0
[M-H]- 1619.9962 444.8
[M+NH4]+ 1639.0373 468.9
[M+K]+ 1659.9667 462.0
[M+H-H2O]+ 1604.0008 428.8
[M+HCOO]- 1666.0017 432.9
[M+CH3COO]- 1680.0174 393.5
[M+Na-2H]- 1641.9782 413.1
[M]+ 1621.0030 474.3
[M]- 1621.0040 474.3
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.