CID 9547189

1',3'-bis-[1-hexadecanoyl-2-(11z-octadecenoyl)-sn-glycero-3-phospho]-sn-glycerol

Structural Information

Molecular Formula
C77H146O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C77H146O17P2/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-59-63-76(81)93-72(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(68-88-75(80)62-58-54-50-46-42-38-32-28-24-20-16-12-8-4)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h25-26,29-30,71-73,78H,5-24,27-28,31-70H2,1-4H3,(H,83,84)(H,85,86)/b29-25-,30-26-/t72-,73-/m1/s1
InChIKey
JUCXSYKLUQLDIW-KGVAMPRLSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[[3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

1405.0035 Da
Monoisotopic Mass

26.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1406.0108 406.9
[M+Na]+ 1427.9927 402.8
[M+NH4]+ 1423.0373 418.3
[M+K]+ 1443.9667 412.6
[M-H]- 1403.9962 395.5
[M+Na-2H]- 1425.9782 397.1
[M]+ 1405.0030 406.6
[M]- 1405.0040 406.6
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

patents stripe