CID 131795903

Cl(i-12:0/i-24:0/i-16:0/18:2(9z,11z))

Structural Information

Molecular Formula
C79H150O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C79H150O17P2/c1-8-9-10-11-12-13-14-15-20-24-27-34-39-48-55-62-78(83)95-74(66-89-76(81)60-53-46-38-33-30-29-32-37-44-51-58-71(4)5)68-93-97(85,86)91-64-73(80)65-92-98(87,88)94-69-75(67-90-77(82)61-54-47-42-41-45-52-59-72(6)7)96-79(84)63-56-49-40-35-28-25-22-19-17-16-18-21-23-26-31-36-43-50-57-70(2)3/h13-15,20,70-75,80H,8-12,16-19,21-69H2,1-7H3,(H,85,86)(H,87,88)/b14-13-,20-15-/t73?,74-,75-/m1/s1
InChIKey
LOIINVGYNOIIAX-BMYCOHISSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(14-methylpentadecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1433.0348 Da
Monoisotopic Mass

27.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1434.0421 434.3
[M+Na]+ 1456.0240 428.0
[M-H]- 1432.0275 427.7
[M+NH4]+ 1451.0686 455.9
[M+K]+ 1471.9980 447.0
[M+H-H2O]+ 1416.0321 417.3
[M+HCOO]- 1478.0330 404.4
[M+CH3COO]- 1492.0487 377.2
[M+Na-2H]- 1454.0095 398.5
[M]+ 1433.0343 460.1
[M]- 1433.0353 460.1
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.