CID 131791582

Cl(a-13:0/a-13:0/i-21:0/i-22:0)[rac]

Structural Information

Molecular Formula
C78H152O17P2
SMILES
CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCC(C)CC
InChI
InChI=1S/C78H152O17P2/c1-9-70(7)56-48-40-34-36-43-51-59-76(81)89-65-74(95-78(83)61-53-45-37-35-41-49-57-71(8)10-2)67-93-97(86,87)91-63-72(79)62-90-96(84,85)92-66-73(64-88-75(80)58-50-42-32-28-24-20-17-13-15-19-23-27-31-39-47-55-69(5)6)94-77(82)60-52-44-33-29-25-21-16-12-11-14-18-22-26-30-38-46-54-68(3)4/h68-74,79H,9-67H2,1-8H3,(H,84,85)(H,86,87)/t70?,71?,72-,73-,74-/m1/s1
InChIKey
MHSLDZSBMCNMTD-OPOWQSLMSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1423.0505 Da
Monoisotopic Mass

27.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1424.0578 412.4
[M+Na]+ 1446.0397 407.2
[M+NH4]+ 1441.0843 426.5
[M+K]+ 1462.0137 418.2
[M-H]- 1422.0432 403.9
[M+Na-2H]- 1444.0252 402.9
[M]+ 1423.0500 413.0
[M]- 1423.0510 413.0
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.