CID 449005

Tetrastearoylcardiolipin

Structural Information

Molecular Formula
C81H158O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C81H158O17P2/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/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/t76-,77-/m1/s1
InChIKey
XVTUQDWPJJBEHJ-KZCWQMDCSA-N
Compound name
[(2R)-3-[[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2633
References

22852
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

literature stripe

Patent stripe

patents stripe