CID 131767827

Cl(16:1(9z)/16:1(9z)/20:4(5z,8z,11z,14z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C83H138O17P2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C83H138O17P2/c1-5-9-13-17-21-25-29-33-35-37-38-40-42-46-50-54-58-62-66-70-83(88)100-79(74-94-81(86)68-64-60-56-52-48-45-41-39-36-34-30-26-22-18-14-10-6-2)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/h9,13,21-22,25-28,31-36,38,40-41,45-46,50,52,56,58,62,77-79,84H,5-8,10-12,14-20,23-24,29-30,37,39,42-44,47-49,51,53-55,57,59-61,63-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,25-21-,26-22-,31-27-,32-28-,35-33-,36-34-,40-38-,45-41-,50-46-,56-52-,62-58-/t77-,78+,79+/m0/s1
InChIKey
YTRJOXUISJCGNQ-BKOHKRIASA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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

1468.9409 Da
Monoisotopic Mass

22.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1469.9482 411.2
[M+Na]+ 1491.9301 410.6
[M+NH4]+ 1486.9747 423.0
[M+K]+ 1507.9041 419.0
[M-H]- 1467.9336 405.3
[M+Na-2H]- 1489.9156 403.3
[M]+ 1468.9404 413.3
[M]- 1468.9414 413.3
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.