CID 118702883

Cl(1'-[20:4(5z,8z,11z,14z)/16:0],3'-[18:0/18:0])

Structural Information

Molecular Formula
C81H150O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-36-37-40-43-46-50-54-58-62-66-79(84)92-71-76(97-80(85)67-63-59-55-51-47-41-32-28-24-20-16-12-8-4)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-39-35-31-27-23-19-15-11-7-3)72-91-78(83)65-61-57-53-49-45-42-38-34-30-26-22-18-14-10-6-2/h21,25,33,36,40,43,50,54,75-77,82H,5-20,22-24,26-32,34-35,37-39,41-42,44-49,51-53,55-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,36-33-,43-40-,54-50-/t75-,76-,77-/m1/s1
InChIKey
PGVSPSFXTPYUJS-DCROWCRESA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
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

literature stripe

Patent stripe

patents stripe