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 435.8
[M+Na]+ 1480.0240 429.9
[M-H]- 1456.0275 428.8
[M+NH4]+ 1475.0686 456.6
[M+K]+ 1495.9980 448.3
[M+H-H2O]+ 1440.0321 418.3
[M+HCOO]- 1502.0330 409.2
[M+CH3COO]- 1516.0487 379.5
[M+Na-2H]- 1478.0095 399.7
[M]+ 1457.0343 461.4
[M]- 1457.0353 461.4
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.