CID 118702149

Cl(1'-[18:0/18:2(9z,12z)],3'-[20:0/18:2(9z,12z)])

Structural Information

Molecular Formula
C83H154O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C83H154O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h23-24,27-28,35-36,40-41,77-79,84H,5-22,25-26,29-34,37-39,42-76H2,1-4H3,(H,89,90)(H,91,92)/b27-23-,28-24-,40-35-,41-36-/t77-,78-,79-/m1/s1
InChIKey
SJPOCMDZUCUSMH-AROSVHCOSA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1485.0662 Da
Monoisotopic Mass

28.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1486.0735 440.5
[M+Na]+ 1508.0554 433.3
[M-H]- 1484.0589 430.1
[M+NH4]+ 1503.1000 458.4
[M+K]+ 1524.0294 451.6
[M+H-H2O]+ 1468.0635 421.8
[M+HCOO]- 1530.0644 418.1
[M+CH3COO]- 1544.0801 382.9
[M+Na-2H]- 1506.0409 402.7
[M]+ 1485.0657 465.5
[M]- 1485.0667 465.5
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.