CID 118702837

Cl(1'-[20:0/20:0],3'-[20:4(5z,8z,11z,14z)/18:2(9z,12z)])

Structural Information

Molecular Formula
C87H158O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C87H158O17P2/c1-5-9-13-17-21-25-29-33-37-40-44-47-51-55-59-63-67-71-84(89)97-77-82(103-86(91)73-69-65-61-57-53-49-43-36-32-28-24-20-16-12-8-4)79-101-105(93,94)99-75-81(88)76-100-106(95,96)102-80-83(104-87(92)74-70-66-62-58-54-50-46-42-39-35-31-27-23-19-15-11-7-3)78-98-85(90)72-68-64-60-56-52-48-45-41-38-34-30-26-22-18-14-10-6-2/h21,24-25,28,33,36-37,43-44,47,55,59,81-83,88H,5-20,22-23,26-27,29-32,34-35,38-42,45-46,48-54,56-58,60-80H2,1-4H3,(H,93,94)(H,95,96)/b25-21-,28-24-,37-33-,43-36-,47-44-,59-55-/t81-,82+,83+/m0/s1
InChIKey
QAVCUBATBYRFIR-PYJYWAEJSA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1537.0974 Da
Monoisotopic Mass

29.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1538.1047 446.0
[M+Na]+ 1560.0866 439.5
[M-H]- 1536.0901 435.9
[M+NH4]+ 1555.1312 464.6
[M+K]+ 1576.0606 458.3
[M+H-H2O]+ 1520.0947 427.5
[M+HCOO]- 1582.0956 424.1
[M+CH3COO]- 1596.1113 388.3
[M+Na-2H]- 1558.0721 408.3
[M]+ 1537.0969 472.6
[M]- 1537.0979 472.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.