CID 118701824

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

Structural Information

Molecular Formula
C77H150O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C77H150O17P2/c1-5-9-13-17-21-25-29-33-34-35-36-40-42-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-39-32-28-24-20-16-12-8-4)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-43-38-31-27-23-19-15-11-7-3)67-87-74(79)61-57-53-49-45-41-37-30-26-22-18-14-10-6-2/h71-73,78H,5-70H2,1-4H3,(H,83,84)(H,85,86)/t71-,72-,73-/m1/s1
InChIKey
ZAERJRCVOGRUTG-SQYJZSJHSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1409.0348 Da
Monoisotopic Mass

28.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1410.0421 433.8
[M+Na]+ 1432.0240 425.0
[M-H]- 1408.0275 422.2
[M+NH4]+ 1427.0686 450.5
[M+K]+ 1447.9980 443.0
[M+H-H2O]+ 1392.0321 415.0
[M+HCOO]- 1454.0330 410.1
[M+CH3COO]- 1468.0487 375.1
[M+Na-2H]- 1430.0095 395.5
[M]+ 1409.0343 456.7
[M]- 1409.0353 456.7
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.