CID 131767573

Cl(18:0/20:4(5z,8z,11z,14z)/22:5(7z,10z,13z,16z,19z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C91H150O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C91H150O17P2/c1-5-9-13-17-21-25-29-33-37-40-42-45-48-52-56-60-64-68-72-76-89(94)102-82-87(108-91(96)78-74-70-66-62-58-54-50-46-43-41-38-34-30-26-22-18-14-10-6-2)84-106-110(99,100)104-80-85(92)79-103-109(97,98)105-83-86(81-101-88(93)75-71-67-63-59-55-51-47-36-32-28-24-20-16-12-8-4)107-90(95)77-73-69-65-61-57-53-49-44-39-35-31-27-23-19-15-11-7-3/h9,13,21-23,25-27,33-35,37-39,42-43,45-46,49,52-54,56,58,61,65-66,70,85-87,92H,5-8,10-12,14-20,24,28-32,36,40-41,44,47-48,50-51,55,57,59-60,62-64,67-69,71-84H2,1-4H3,(H,97,98)(H,99,100)/b13-9-,25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,45-42-,46-43-,53-49-,56-52-,58-54-,65-61-,70-66-/t85-,86+,87+/m0/s1
InChIKey
VVMNGWXWBFXIDZ-SKSMBBNCSA-N
Compound name
[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] (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

1577.0348 Da
Monoisotopic Mass

25.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1578.0421 444.0
[M+Na]+ 1600.0240 441.5
[M-H]- 1576.0275 438.8
[M+NH4]+ 1595.0686 464.6
[M+K]+ 1615.9980 457.9
[M+H-H2O]+ 1560.0321 425.8
[M+HCOO]- 1622.0330 426.9
[M+CH3COO]- 1636.0487 390.5
[M+Na-2H]- 1598.0095 408.8
[M]+ 1577.0343 470.9
[M]- 1577.0353 470.9
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.