CID 118702058

Cl(1'-[18:0/18:0],3'-[18:0/16:0])

Structural Information

Molecular Formula
C79H154O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C79H154O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h73-75,80H,5-72H2,1-4H3,(H,85,86)(H,87,88)/t73-,74+,75+/m0/s1
InChIKey
HIPHRGUIEMLVAI-ARQKOWHBSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1437.0662 Da
Monoisotopic Mass

29.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1438.0735 438.6
[M+Na]+ 1460.0554 429.6
[M-H]- 1436.0589 426.3
[M+NH4]+ 1455.1000 455.4
[M+K]+ 1476.0294 448.3
[M+H-H2O]+ 1420.0635 419.7
[M+HCOO]- 1482.0644 414.3
[M+CH3COO]- 1496.0801 378.4
[M+Na-2H]- 1458.0409 399.8
[M]+ 1437.0657 462.4
[M]- 1437.0667 462.4
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.