CID 131767982

Cl(16:1(9z)/18:2(9z,12z)/22:5(4z,7z,10z,13z,16z)/18:2(9z,12z))

Structural Information

Molecular Formula
C83H142O17P2
SMILES
CCCCCC/C=C\CCCCCCCC(=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\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C83H142O17P2/c1-5-9-13-17-21-25-29-33-36-37-38-39-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-35-31-27-23-19-15-11-7-3)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(73-93-80(85)67-63-59-55-51-47-43-32-28-24-20-16-12-8-4)99-82(87)69-65-61-57-53-49-45-40-34-30-26-22-18-14-10-6-2/h21-23,25-28,32-36,38-41,44,48,56,60,77-79,84H,5-20,24,29-31,37,42-43,45-47,49-55,57-59,61-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,26-22-,27-23-,32-28-,36-33-,39-38-,40-34-,41-35-,48-44-,60-56-/t77-,78+,79+/m0/s1
InChIKey
ZXQNPYPZZLUPFU-XTQIKUTQSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1472.9722 Da
Monoisotopic Mass

23.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1473.9795 431.7
[M+Na]+ 1495.9614 427.9
[M-H]- 1471.9649 426.1
[M+NH4]+ 1491.0060 451.2
[M+K]+ 1511.9354 443.5
[M+H-H2O]+ 1455.9695 413.4
[M+HCOO]- 1517.9704 414.0
[M+CH3COO]- 1531.9861 379.6
[M+Na-2H]- 1493.9469 396.5
[M]+ 1472.9717 455.4
[M]- 1472.9727 455.4
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.