CID 131792322

Cl(a-13:0/i-14:0/a-21:0/i-21:0)[rac]

Structural Information

Molecular Formula
C78H152O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C78H152O17P2/c1-9-70(7)56-48-40-32-25-21-17-14-15-18-22-26-33-42-50-58-75(80)88-64-73(94-77(82)60-52-44-34-27-23-19-13-11-12-16-20-24-30-38-46-54-68(3)4)66-92-96(84,85)90-62-72(79)63-91-97(86,87)93-67-74(65-89-76(81)59-51-43-37-36-41-49-57-71(8)10-2)95-78(83)61-53-45-35-29-28-31-39-47-55-69(5)6/h68-74,79H,9-67H2,1-8H3,(H,84,85)(H,86,87)/t70?,71?,72-,73-,74-/m1/s1
InChIKey
FYGOFJWKEQXLRG-OPOWQSLMSA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(19-methylicosanoyloxy)propyl] 18-methylicosanoate
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 435.1
[M+Na]+ 1446.0397 428.4
[M-H]- 1422.0432 428.7
[M+NH4]+ 1441.0843 457.7
[M+K]+ 1462.0137 448.4
[M+H-H2O]+ 1406.0478 418.6
[M+HCOO]- 1468.0487 401.8
[M+CH3COO]- 1482.0644 376.5
[M+Na-2H]- 1444.0252 399.4
[M]+ 1423.0500 461.7
[M]- 1423.0510 461.7
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.