CID 131782166

Cl(i-13:0/a-25:0/i-20:0/i-20:0)[rac]

Structural Information

Molecular Formula
C87H170O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C87H170O17P2/c1-9-80(8)66-58-50-42-34-28-22-14-12-10-11-13-15-24-30-36-44-53-61-69-87(92)104-83(74-98-85(90)68-60-52-46-38-41-49-57-65-79(6)7)76-102-106(95,96)100-72-81(88)71-99-105(93,94)101-75-82(103-86(91)70-62-54-45-37-31-25-19-17-21-27-33-40-48-56-64-78(4)5)73-97-84(89)67-59-51-43-35-29-23-18-16-20-26-32-39-47-55-63-77(2)3/h77-83,88H,9-76H2,1-8H3,(H,93,94)(H,95,96)/t80?,81?,82-,83-/m1/s1
InChIKey
LNJYMSJHSWZGSR-FPJOLEKYSA-N
Compound name
[(2R)-1-[[3-[[(2R)-2,3-bis(18-methylnonadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1549.1913 Da
Monoisotopic Mass

32.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1550.1986 455.6
[M+Na]+ 1572.1805 447.8
[M-H]- 1548.1840 446.2
[M+NH4]+ 1567.2251 478.4
[M+K]+ 1588.1545 470.9
[M+H-H2O]+ 1532.1886 439.0
[M+HCOO]- 1594.1895 419.8
[M+CH3COO]- 1608.2052 390.3
[M+Na-2H]- 1570.1660 418.0
[M]+ 1549.1908 486.7
[M]- 1549.1918 486.7
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.