CID 118702560

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1457.0348 Da
Monoisotopic Mass

27.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1458.0421 414.9
[M+Na]+ 1480.0240 411.3
[M+NH4]+ 1475.0686 426.3
[M+K]+ 1495.9980 421.3
[M-H]- 1456.0275 403.8
[M+Na-2H]- 1478.0095 404.8
[M]+ 1457.0343 415.0
[M]- 1457.0353 415.0
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

No patent data available for this compound.