CID 118702159

Cl(1'-[18:0/20:0],3'-[16:0/18:0])

Structural Information

Molecular Formula
C81H158O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-36-37-40-44-48-52-56-60-64-68-81(86)98-77(72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(71-91-78(83)65-61-57-53-49-45-41-32-28-24-20-16-12-8-4)97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/t75-,76+,77+/m0/s1
InChIKey
HFLMFTQFPTZWFQ-HRXLSSNSSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1465.0974 Da
Monoisotopic Mass

30.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1466.1047 418.3
[M+Na]+ 1488.0866 413.0
[M+NH4]+ 1483.1312 429.4
[M+K]+ 1504.0606 423.9
[M-H]- 1464.0901 404.3
[M+Na-2H]- 1486.0721 406.9
[M]+ 1465.0969 417.2
[M]- 1465.0979 417.2
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.