CID 131768192

Cl(18:1(11z)/18:0/18:1(11z)/18:0)

Structural Information

Molecular Formula
C81H154O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC)O)O)COC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C81H154O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,75-77,82H,5-24,27-28,31-74H2,1-4H3,(H,87,88)(H,89,90)/b29-25-,30-26-/t76-,77-/m1/s1
InChIKey
XCICZVSTIMFLBL-UEXLDVCQSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-octadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1461.0662 Da
Monoisotopic Mass

28.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1462.0735 439.5
[M+Na]+ 1484.0554 431.4
[M-H]- 1460.0589 428.1
[M+NH4]+ 1479.1000 456.8
[M+K]+ 1500.0294 449.9
[M+H-H2O]+ 1444.0635 420.7
[M+HCOO]- 1506.0644 416.1
[M+CH3COO]- 1520.0801 380.7
[M+Na-2H]- 1482.0409 401.2
[M]+ 1461.0657 463.9
[M]- 1461.0667 463.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.