CID 131766860

Cl(16:0/16:0/18:0/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C81H148O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C81H148O17P2/c1-5-9-13-17-21-25-29-33-35-36-37-38-40-44-48-52-56-60-64-68-81(86)98-77(72-92-79(84)66-62-58-54-50-46-43-39-34-30-26-22-18-14-10-6-2)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-47-42-32-28-24-20-16-12-8-4)71-91-78(83)65-61-57-53-49-45-41-31-27-23-19-15-11-7-3/h21,25,33,35,37-38,44,48,56,60,75-77,82H,5-20,22-24,26-32,34,36,39-43,45-47,49-55,57-59,61-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,35-33-,38-37-,48-44-,60-56-/t75-,76+,77+/m0/s1
InChIKey
KKWXRBCFUWCTKE-VYZLELIXSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-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

1455.0192 Da
Monoisotopic Mass

27.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1456.0265 414.0
[M+Na]+ 1478.0084 410.7
[M+NH4]+ 1473.0530 425.4
[M+K]+ 1493.9824 420.5
[M-H]- 1454.0119 403.6
[M+Na-2H]- 1475.9939 404.2
[M]+ 1455.0187 414.3
[M]- 1455.0197 414.3
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.