CID 131768671

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

Structural Information

Molecular Formula
C83H146O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C83H146O17P2/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/h21,25,28,32-36,38-41,46,50,58,62,77-79,84H,5-20,22-24,26-27,29-31,37,42-45,47-49,51-57,59-61,63-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,32-28-,36-33-,39-38-,40-34-,41-35-,50-46-,62-58-/t77-,78+,79+/m0/s1
InChIKey
QWSBTJHQTYZCRS-GIVRSUPNSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (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

1477.0035 Da
Monoisotopic Mass

25.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1478.0108 415.9
[M+Na]+ 1499.9927 413.7
[M+NH4]+ 1495.0373 427.4
[M+K]+ 1515.9667 423.1
[M-H]- 1475.9962 407.1
[M+Na-2H]- 1497.9782 406.6
[M]+ 1477.0030 416.9
[M]- 1477.0040 416.9
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.