CID 49859692

Cardiolipin(64:0)

Structural Information

Molecular Formula
C73H142O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C73H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h67-69,74H,5-66H2,1-4H3,(H,79,80)(H,81,82)/t68-,69-/m1/s1
InChIKey
GRTNLBQYBYZCCM-ULKDXPJMSA-N
Compound name
[(2R)-3-[[3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

15
Patents

1352.9722 Da
Monoisotopic Mass

26.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1353.9795 398.7
[M+Na]+ 1375.9614 394.1
[M+NH4]+ 1371.0060 410.2
[M+K]+ 1391.9354 403.7
[M-H]- 1351.9649 387.1
[M+Na-2H]- 1373.9469 389.3
[M]+ 1352.9717 398.1
[M]- 1352.9727 398.1
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