CID 118702805

Cl(1'-[20:0/20:0],3'-[16:0/18:0])

Structural Information

Molecular Formula
C83H162O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C83H162O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(73-93-80(85)67-63-59-55-51-47-43-32-28-24-20-16-12-8-4)99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3/h77-79,84H,5-76H2,1-4H3,(H,89,90)(H,91,92)/t77-,78+,79+/m0/s1
InChIKey
KIVVJNSWEKFRSY-NUEDVNQUSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1493.1288 Da
Monoisotopic Mass

31.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1494.1361 422.9
[M+Na]+ 1516.1180 417.4
[M+NH4]+ 1511.1626 433.9
[M+K]+ 1532.0920 428.7
[M-H]- 1492.1215 408.3
[M+Na-2H]- 1514.1035 411.0
[M]+ 1493.1283 421.7
[M]- 1493.1293 421.7
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.