CID 46931152

Tetraoleoyl cardiolipin

Structural Information

Molecular Formula
C81H150O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)O)O
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/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1
InChIKey
TWHQNHQPSCPQNY-WVRHUKEESA-N
Compound name
[(2R)-3-[[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

133
Patents

1457.0348 Da
Monoisotopic Mass

26.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1458.0421 436.0
[M+Na]+ 1480.0240 429.0
[M-H]- 1456.0275 426.2
[M+NH4]+ 1475.0686 453.8
[M+K]+ 1495.9980 446.6
[M+H-H2O]+ 1440.0321 417.3
[M+HCOO]- 1502.0330 414.2
[M+CH3COO]- 1516.0487 379.6
[M+Na-2H]- 1478.0095 398.6
[M]+ 1457.0343 460.0
[M]- 1457.0353 460.0
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

patents stripe