CID 131793015

Cl(i-12:0/i-12:0/i-21:0/a-25:0)[rac]

Structural Information

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

2D Structure

compound 2d structure
3
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 414.9
[M+Na]+ 1460.0554 409.6
[M+NH4]+ 1455.1000 429.0
[M+K]+ 1476.0294 420.7
[M-H]- 1436.0589 406.1
[M+Na-2H]- 1458.0409 405.2
[M]+ 1437.0657 415.4
[M]- 1437.0667 415.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.