CID 131769372

Cardiolipin(20:4/22:6/20:4/20:4)

Structural Information

Molecular Formula
C93H142O17P2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C93H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-43-47-51-55-59-63-67-71-75-79-92(97)109-88(83-103-90(95)77-73-69-65-61-57-53-49-45-39-35-31-27-23-19-15-11-7-3)85-107-111(99,100)105-81-87(94)82-106-112(101,102)108-86-89(84-104-91(96)78-74-70-66-62-58-54-50-46-40-36-32-28-24-20-16-12-8-4)110-93(98)80-76-72-68-64-60-56-52-48-44-42-38-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-28,33-40,43-44,47-50,53-56,59-62,65-68,71-72,87-89,94H,5-8,11-12,15-20,29-32,41-42,45-46,51-52,57-58,63-64,69-70,73-86H2,1-4H3,(H,99,100)(H,101,102)/b13-9-,14-10-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,47-43-,48-44-,53-49-,54-50-,59-55-,60-56-,65-61-,66-62-,71-67-,72-68-/t88-,89-/m1/s1
InChIKey
FYQKLSDYXHXTNE-HSRNUWIOSA-N
Compound name
[(2R)-1-[[3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (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

1592.9722 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1593.9795 426.1
[M+Na]+ 1615.9614 427.6
[M+NH4]+ 1611.0060 438.4
[M+K]+ 1631.9354 435.3
[M-H]- 1591.9649 422.9
[M+Na-2H]- 1613.9469 418.4
[M]+ 1592.9717 429.6
[M]- 1592.9727 429.6
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.