CID 118701949

Cl(1'-[16:0/20:0],3'-[16:0/20:4(5z,8z,11z,14z)])

Structural Information

Molecular Formula
C81H150O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-35-37-39-43-47-51-55-59-63-67-80(85)97-76(71-91-78(83)65-61-57-53-49-45-41-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(72-92-79(84)66-62-58-54-50-46-42-32-28-24-20-16-12-8-4)98-81(86)68-64-60-56-52-48-44-40-38-36-34-30-26-22-18-14-10-6-2/h21,25,33,35,39,43,51,55,75-77,82H,5-20,22-24,26-32,34,36-38,40-42,44-50,52-54,56-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,35-33-,43-39-,55-51-/t75-,76+,77+/m0/s1
InChIKey
LUIMFUMBLJAVHH-TWEBNTAMSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1457.0348 Da
Monoisotopic Mass

27.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1458.0421 436.0
[M+Na]+ 1480.0240 429.0
[M-H]- 1456.0275 426.2
[M+NH4]+ 1475.0686 453.8
[M+K]+ 1495.9980 446.6
[M+H-H2O]+ 1440.0321 417.3
[M+HCOO]- 1502.0330 414.2
[M+CH3COO]- 1516.0487 379.6
[M+Na-2H]- 1478.0095 398.6
[M]+ 1457.0343 460.0
[M]- 1457.0353 460.0
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.