CID 86290213

1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin(2-)

Structural Information

Molecular Formula
C63H114O16P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/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)O)O
InChI
InChI=1S/C63H114O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,58-60,64-65H,4-15,18,21-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/b19-16-,20-17-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1
InChIKey
LKULZYCPFBKXJL-SIWAFVFNSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1188.7582 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1189.7655 378.7
[M+Na]+ 1211.7474 373.1
[M-H]- 1187.7509 372.8
[M+NH4]+ 1206.7920 391.8
[M+K]+ 1227.7214 383.8
[M+H-H2O]+ 1171.7555 358.8
[M+HCOO]- 1233.7564 364.0
[M+CH3COO]- 1247.7721 343.8
[M+Na-2H]- 1209.7329 345.5
[M]+ 1188.7577 391.2
[M]- 1188.7587 391.2
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.