CID 131767191

Cl(16:0/22:5(4z,7z,10z,13z,16z)/22:5(7z,10z,13z,16z,19z)/16:0)

Structural Information

Molecular Formula
C85H146O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C85H146O17P2/c1-5-9-13-17-21-25-29-33-35-37-39-41-43-47-50-54-58-62-66-70-83(88)96-76-80(101-84(89)71-67-63-59-55-51-46-32-28-24-20-16-12-8-4)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(75-95-82(87)69-65-61-57-53-49-45-31-27-23-19-15-11-7-3)102-85(90)72-68-64-60-56-52-48-44-42-40-38-36-34-30-26-22-18-14-10-6-2/h9,13,21-22,25-26,33-36,39-42,47-48,50,52,60,64,79-81,86H,5-8,10-12,14-20,23-24,27-32,37-38,43-46,49,51,53-59,61-63,65-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,25-21-,26-22-,35-33-,36-34-,41-39-,42-40-,50-47-,52-48-,64-60-/t79-,80-,81-/m1/s1
InChIKey
WKTGHMHJJKLTMQ-IINFAMQYSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-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

1501.0035 Da
Monoisotopic Mass

25.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1502.0108 436.1
[M+Na]+ 1523.9927 432.1
[M-H]- 1499.9962 429.8
[M+NH4]+ 1519.0373 455.6
[M+K]+ 1539.9667 448.3
[M+H-H2O]+ 1484.0008 417.7
[M+HCOO]- 1546.0017 417.7
[M+CH3COO]- 1560.0174 383.0
[M+Na-2H]- 1521.9782 400.5
[M]+ 1501.0030 460.8
[M]- 1501.0040 460.8
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.