CID 86289203

Trioleoyl 2-monolysocardiolipin(2-)

Structural Information

Molecular Formula
C63H118O16P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)O)O
InChI
InChI=1S/C63H118O16P2/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/h25-30,58-60,64-65H,4-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/b28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1
InChIKey
NGKFXJNJRVPYMN-IYJDKBLTSA-N
Compound name
[(2R)-3-[[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1192.7896 Da
Monoisotopic Mass

18.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1193.7969 382.2
[M+Na]+ 1215.7788 375.5
[M-H]- 1191.7823 374.7
[M+NH4]+ 1210.8234 394.8
[M+K]+ 1231.7528 387.1
[M+H-H2O]+ 1175.7869 362.2
[M+HCOO]- 1237.7878 365.9
[M+CH3COO]- 1251.8035 345.4
[M+Na-2H]- 1213.7643 348.1
[M]+ 1192.7891 395.1
[M]- 1192.7901 395.1
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.