CID 131781375

Cl(i-13:0/i-24:0/a-17:0/a-21:0)[rac]

Structural Information

Molecular Formula
C84H164O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C84H164O17P2/c1-9-76(7)62-54-46-38-30-24-20-17-18-22-26-34-42-51-59-67-83(88)100-79(70-94-81(86)64-56-48-40-32-28-27-31-39-47-55-63-77(8)10-2)72-98-102(90,91)96-68-78(85)69-97-103(92,93)99-73-80(71-95-82(87)65-57-49-43-35-37-45-53-61-75(5)6)101-84(89)66-58-50-41-33-25-21-16-14-12-11-13-15-19-23-29-36-44-52-60-74(3)4/h74-80,85H,9-73H2,1-8H3,(H,90,91)(H,92,93)/t76?,77?,78?,79-,80-/m1/s1
InChIKey
CXGXMKIVKKUMOE-FJVUDHSTSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(14-methylhexadecanoyloxy)-2-(18-methylicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1507.1444 Da
Monoisotopic Mass

30.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1508.1517 449.0
[M+Na]+ 1530.1336 441.5
[M-H]- 1506.1371 440.6
[M+NH4]+ 1525.1782 471.7
[M+K]+ 1546.1076 463.6
[M+H-H2O]+ 1490.1417 432.4
[M+HCOO]- 1552.1426 413.9
[M+CH3COO]- 1566.1583 385.9
[M+Na-2H]- 1528.1191 411.9
[M]+ 1507.1439 478.5
[M]- 1507.1449 478.5
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.