CID 131769550

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

Structural Information

Molecular Formula
C97H150O17P2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C97H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-94(99)107-87-92(113-96(101)83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)89-111-115(103,104)109-85-91(98)86-110-116(105,106)112-90-93(114-97(102)84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)88-108-95(100)82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h9,13,21-28,33-40,45-52,57-64,70-72,74-76,91-93,98H,5-8,10-12,14-20,29-32,41-44,53-56,65-69,73,77-90H2,1-4H3,(H,103,104)(H,105,106)/b13-9-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,49-45-,50-46-,51-47-,52-48-,61-57-,62-58-,63-59-,64-60-,74-70-,75-71-,76-72-/t91-,92-,93-/m1/s1
InChIKey
INLCWQSRBUIWIH-AZPAYVFFSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[[(2R)-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]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

1649.0348 Da
Monoisotopic Mass

25.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1650.0421 450.3
[M+Na]+ 1672.0240 450.4
[M-H]- 1648.0275 447.8
[M+NH4]+ 1667.0686 472.6
[M+K]+ 1687.9980 466.1
[M+H-H2O]+ 1632.0321 432.4
[M+HCOO]- 1694.0330 436.0
[M+CH3COO]- 1708.0487 396.6
[M+Na-2H]- 1670.0095 416.4
[M]+ 1649.0343 479.0
[M]- 1649.0353 479.0
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.