CID 86290211

1,2,2'-trilinoleoyl-1'-monolysocardiolipin(2-)

Structural Information

Molecular Formula
C63H112O16P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C63H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-55-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)57-77-81(71,72)75-54-58(65)53-74-80(69,70)76-56-59(52-64)78-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,58-60,64-65H,4-15,22-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t58?,59-,60-/m1/s1
InChIKey
XARGTWYFEICLKW-IXDQOWSYSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1186.7426 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1187.7499 357.8
[M+Na]+ 1209.7318 356.8
[M+NH4]+ 1204.7764 368.0
[M+K]+ 1225.7058 363.3
[M-H]- 1185.7353 351.6
[M+Na-2H]- 1207.7173 352.9
[M]+ 1186.7421 358.6
[M]- 1186.7431 358.6
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.