CID 131766924

Cl(16:0/16:0/22:6(4z,7z,10z,13z,16z,19z)/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C83H142O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C83H142O17P2/c1-5-9-13-17-21-25-29-33-35-37-38-40-41-45-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-42-39-36-34-30-26-22-18-14-10-6-2)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-44-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-43-31-27-23-19-15-11-7-3/h9,13,21-22,25-26,33-36,38,40,42,45-46,48,54,56,58,60,77-79,84H,5-8,10-12,14-20,23-24,27-32,37,39,41,43-44,47,49-53,55,57,59,61-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,25-21-,26-22-,35-33-,36-34-,40-38-,46-42-,48-45-,58-54-,60-56-/t77-,78+,79+/m0/s1
InChIKey
AUOYTWPHDRJARC-MLBFPNPESA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (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

1472.9722 Da
Monoisotopic Mass

24.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1473.9795 413.7
[M+Na]+ 1495.9614 412.3
[M+NH4]+ 1491.0060 425.3
[M+K]+ 1511.9354 421.2
[M-H]- 1471.9649 406.3
[M+Na-2H]- 1493.9469 405.1
[M]+ 1472.9717 415.2
[M]- 1472.9727 415.2
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.