CID 131795969

Cl(i-12:0/i-24:0/18:2(9z,11z)/18:2(9z,11z))

Structural Information

Molecular Formula
C81H150O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCC/C=C\C=C/CCCCCC
InChI
InChI=1S/C81H150O17P2/c1-7-9-11-13-15-17-19-21-27-32-36-40-44-51-57-63-78(83)91-69-76(97-80(85)65-59-53-45-41-37-33-28-22-20-18-16-14-12-10-8-2)71-95-99(87,88)93-67-75(82)68-94-100(89,90)96-72-77(70-92-79(84)64-58-52-48-47-50-56-62-74(5)6)98-81(86)66-60-54-46-42-38-34-30-26-24-23-25-29-31-35-39-43-49-55-61-73(3)4/h17-22,27-28,73-77,82H,7-16,23-26,29-72H2,1-6H3,(H,87,88)(H,89,90)/b19-17-,20-18-,27-21-,28-22-/t75?,76-,77-/m1/s1
InChIKey
ROJIAIPPZQNEDG-TUBINFCPSA-N
Compound name
[(2R)-1-[[3-[[(2R)-2,3-bis[[(9Z,11Z)-octadeca-9,11-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1457.0348 Da
Monoisotopic Mass

27.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1458.0421 415.4
[M+Na]+ 1480.0240 411.6
[M+NH4]+ 1475.0686 428.2
[M+K]+ 1495.9980 421.9
[M-H]- 1456.0275 406.5
[M+Na-2H]- 1478.0095 405.9
[M]+ 1457.0343 416.1
[M]- 1457.0353 416.1
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.