CID 131768250

Cl(18:1(11z)/16:1(9z)/18:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C83H144O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C83H144O17P2/c1-5-9-13-17-21-25-29-33-36-37-38-39-42-46-50-54-58-62-66-70-83(88)100-79(74-94-81(86)68-64-60-56-52-48-45-41-35-31-27-23-19-15-11-7-3)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-44-40-34-30-26-22-18-14-10-6-2/h9,13,21,25-26,28,30,32-33,35-36,38-39,41,46,50,58,62,77-79,84H,5-8,10-12,14-20,22-24,27,29,31,34,37,40,42-45,47-49,51-57,59-61,63-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,25-21-,30-26-,32-28-,36-33-,39-38-,41-35-,50-46-,62-58-/t77-,78+,79+/m0/s1
InChIKey
KPLHUQXVUIGUCA-NTSXIZENSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1474.9879 Da
Monoisotopic Mass

24.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1475.9952 414.8
[M+Na]+ 1497.9771 413.0
[M+NH4]+ 1493.0217 426.4
[M+K]+ 1513.9511 422.1
[M-H]- 1473.9806 406.7
[M+Na-2H]- 1495.9626 405.9
[M]+ 1474.9874 416.1
[M]- 1474.9884 416.1
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.