CID 131780058

Cl(i-13:0/a-21:0/i-20:0/i-22:0)[rac]

Structural Information

Molecular Formula
C85H166O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C85H166O17P2/c1-9-78(8)64-56-48-40-32-26-20-15-17-23-29-35-43-52-60-68-85(90)102-81(72-96-83(88)66-58-50-44-36-39-47-55-63-77(6)7)74-100-104(93,94)98-70-79(86)69-97-103(91,92)99-73-80(71-95-82(87)65-57-49-41-33-27-21-16-14-19-25-31-38-46-54-62-76(4)5)101-84(89)67-59-51-42-34-28-22-13-11-10-12-18-24-30-37-45-53-61-75(2)3/h75-81,86H,9-74H2,1-8H3,(H,91,92)(H,93,94)/t78?,79?,80-,81-/m1/s1
InChIKey
BRYXDUOOXUPMNS-QURVTXEKSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(18-methylicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1521.16 Da
Monoisotopic Mass

31.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1522.1673 451.2
[M+Na]+ 1544.1492 443.6
[M-H]- 1520.1527 442.5
[M+NH4]+ 1539.1938 474.0
[M+K]+ 1560.1232 466.1
[M+H-H2O]+ 1504.1573 434.6
[M+HCOO]- 1566.1582 415.9
[M+CH3COO]- 1580.1739 387.3
[M+Na-2H]- 1542.1347 414.0
[M]+ 1521.1595 481.3
[M]- 1521.1605 481.3
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.