CID 53480404

Cardiolipin(20:4n6/20:1n9/18:2n6/18:2n6)

Structural Information

Molecular Formula
C85H148O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C85H148O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3/h21,23-25,27-28,33-38,41-43,46,54,58,79-81,86H,5-20,22,26,29-32,39-40,44-45,47-53,55-57,59-78H2,1-4H3,(H,91,92)(H,93,94)/b25-21-,27-23-,28-24-,37-33-,38-34-,41-35-,42-36-,46-43-,58-54-/t79?,80-,81-/m1/s1
InChIKey
JICFHIJWQCVAHY-PNDXFOFISA-N
Compound name
[(2R)-1-[[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1503.0192 Da
Monoisotopic Mass

25.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1504.0265 419.8
[M+Na]+ 1526.0084 417.8
[M+NH4]+ 1521.0530 431.3
[M+K]+ 1541.9824 427.3
[M-H]- 1502.0119 411.1
[M+Na-2H]- 1523.9939 410.4
[M]+ 1503.0187 420.9
[M]- 1503.0197 420.9
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

No patent data available for this compound.