CID 131791672

Cl(i-13:0/i-13:0/i-22:0/a-25:0)[rac]

Structural Information

Molecular Formula
C82H160O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C)O
InChI
InChI=1S/C82H160O17P2/c1-9-75(8)61-53-45-37-29-25-21-17-12-10-11-13-19-23-27-31-39-48-56-64-81(86)98-77(68-92-79(84)62-54-46-38-30-26-22-18-15-14-16-20-24-28-34-42-50-58-72(2)3)70-96-100(88,89)94-66-76(83)67-95-101(90,91)97-71-78(99-82(87)65-57-49-41-33-36-44-52-60-74(6)7)69-93-80(85)63-55-47-40-32-35-43-51-59-73(4)5/h72-78,83H,9-71H2,1-8H3,(H,88,89)(H,90,91)/t75?,76?,77-,78-/m1/s1
InChIKey
ISSPULKEQXPDQO-NRIUTQCZSA-N
Compound name
[(2R)-1-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1479.113 Da
Monoisotopic Mass

29.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1480.1203 444.4
[M+Na]+ 1502.1022 437.2
[M-H]- 1478.1057 436.7
[M+NH4]+ 1497.1468 467.1
[M+K]+ 1518.0762 458.6
[M+H-H2O]+ 1462.1103 427.9
[M+HCOO]- 1524.1112 409.9
[M+CH3COO]- 1538.1269 382.8
[M+Na-2H]- 1500.0877 407.8
[M]+ 1479.1125 473.0
[M]- 1479.1135 473.0
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.