CID 53480442

Cardiolipin(22:6n3/20:4n6/18:3n6/18:3n6)

Structural Information

Molecular Formula
C87H140O17P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C87H140O17P2/c1-5-9-13-17-21-25-29-33-37-39-40-42-45-48-52-56-60-64-68-72-85(90)98-78-83(104-87(92)74-70-66-62-58-54-50-46-41-38-34-30-26-22-18-14-10-6-2)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(103-86(91)73-69-65-61-57-53-49-44-36-32-28-24-20-16-12-8-4)77-97-84(89)71-67-63-59-55-51-47-43-35-31-27-23-19-15-11-7-3/h9,13,21-28,33-38,40,42-44,46,48,50-52,55,58,60,62,64,81-83,88H,5-8,10-12,14-20,29-32,39,41,45,47,49,53-54,56-57,59,61,63,65-80H2,1-4H3,(H,93,94)(H,95,96)/b13-9-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,42-40-,43-35-,44-36-,50-46-,52-48-,55-51-,62-58-,64-60-/t81?,82-,83-/m1/s1
InChIKey
LBJIFSVWLHEOBJ-PMPLXSDZSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1518.9565 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1519.9638 434.9
[M+Na]+ 1541.9457 433.5
[M-H]- 1517.9492 431.9
[M+NH4]+ 1536.9903 455.8
[M+K]+ 1557.9197 448.0
[M+H-H2O]+ 1501.9538 416.7
[M+HCOO]- 1563.9547 419.8
[M+CH3COO]- 1577.9704 383.4
[M+Na-2H]- 1539.9312 400.9
[M]+ 1518.9560 459.5
[M]- 1518.9570 459.5
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.