CID 86289199

1,1'-dioleyl 2,2'-dilysocardiolipin(2-)

Structural Information

Molecular Formula
C45H86O15P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(OCC(O)COP(=O)(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCC)O)O
InChI
InChI=1S/C45H86O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-43,46-48H,3-16,21-40H2,1-2H3,(H,51,52)(H,53,54)/b19-17-,20-18-/t41-,42-/m1/s1
InChIKey
TZWVVHWEXQUYPT-YDAWRACYSA-N
Compound name
[(2R)-2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

928.5442 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.55148 323.0
[M+Na]+ 951.53342 316.9
[M-H]- 927.53692 318.0
[M+NH4]+ 946.57802 330.3
[M+K]+ 967.50736 322.1
[M+H-H2O]+ 911.54146 302.2
[M+HCOO]- 973.54240 312.9
[M+CH3COO]- 987.55805 303.9
[M+Na-2H]- 949.51887 293.3
[M]+ 928.54365 327.0
[M]- 928.54475 327.0
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.