CID 131767060

Cl(16:0/18:1(9z)/16:0/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C81H146O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C81H146O17P2/c1-5-9-13-17-21-25-29-33-35-36-37-38-40-44-48-52-56-60-64-68-81(86)98-77(72-92-79(84)66-62-58-54-50-46-42-32-28-24-20-16-12-8-4)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(71-91-78(83)65-61-57-53-49-45-41-31-27-23-19-15-11-7-3)97-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h9,13,21,25,33-35,37-39,44,48,75-77,82H,5-8,10-12,14-20,22-24,26-32,36,40-43,45-47,49-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,25-21-,35-33-,38-37-,39-34-,48-44-/t75-,76+,77+/m0/s1
InChIKey
HDJKNBJFGPHJMG-ZHJWFTSLSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1453.0035 Da
Monoisotopic Mass

25.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1454.0108 413.0
[M+Na]+ 1475.9927 410.1
[M+NH4]+ 1471.0373 424.4
[M+K]+ 1491.9667 419.7
[M-H]- 1451.9962 403.3
[M+Na-2H]- 1473.9782 403.5
[M]+ 1453.0030 413.5
[M]- 1453.0040 413.5
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.