CID 131790048

Cl(i-13:0/18:2(9z,11z)/a-17:0/i-24:0)[rac]

Structural Information

Molecular Formula
C81H154O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C81H154O17P2/c1-8-10-11-12-13-14-15-16-21-25-28-35-42-50-57-64-81(86)98-77(69-92-79(84)63-56-49-44-37-39-46-53-60-73(5)6)71-96-100(89,90)94-67-75(82)66-93-99(87,88)95-70-76(68-91-78(83)62-55-48-41-34-31-30-33-40-47-54-61-74(7)9-2)97-80(85)65-58-51-43-36-29-26-23-20-18-17-19-22-24-27-32-38-45-52-59-72(3)4/h14-16,21,72-77,82H,8-13,17-20,22-71H2,1-7H3,(H,87,88)(H,89,90)/b15-14-,21-16-/t74?,75?,76-,77-/m1/s1
InChIKey
JADUHBWXCVKJHU-ONCQCKLFSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1461.0662 Da
Monoisotopic Mass

28.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1462.0735 438.9
[M+Na]+ 1484.0554 432.4
[M-H]- 1460.0589 431.7
[M+NH4]+ 1479.1000 460.6
[M+K]+ 1500.0294 452.2
[M+H-H2O]+ 1444.0635 421.9
[M+HCOO]- 1506.0644 408.5
[M+CH3COO]- 1520.0801 380.4
[M+Na-2H]- 1482.0409 402.7
[M]+ 1461.0657 465.7
[M]- 1461.0667 465.7
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.