CID 131795583

Cl(i-12:0/i-22:0/i-15:0/a-21:0)[rac]

Structural Information

Molecular Formula
C79H154O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C79H154O17P2/c1-9-72(8)58-50-42-33-27-21-17-14-15-19-23-29-36-46-54-61-78(83)95-74(65-89-76(81)59-51-43-34-30-24-26-32-40-48-56-70(4)5)67-93-97(85,86)91-63-73(80)64-92-98(87,88)94-68-75(66-90-77(82)60-52-44-38-37-41-49-57-71(6)7)96-79(84)62-53-45-35-28-22-18-13-11-10-12-16-20-25-31-39-47-55-69(2)3/h69-75,80H,9-68H2,1-8H3,(H,85,86)(H,87,88)/t72?,73?,74-,75-/m1/s1
InChIKey
NRBXDEAXDMOOQZ-IUHUDIBPSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylicosanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1437.0662 Da
Monoisotopic Mass

28.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1438.0735 437.5
[M+Na]+ 1460.0554 430.6
[M-H]- 1436.0589 430.7
[M+NH4]+ 1455.1000 460.1
[M+K]+ 1476.0294 451.0
[M+H-H2O]+ 1420.0635 421.0
[M+HCOO]- 1482.0644 403.8
[M+CH3COO]- 1496.0801 378.1
[M+Na-2H]- 1458.0409 401.5
[M]+ 1437.0657 464.5
[M]- 1437.0667 464.5
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.