CID 131822127

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

Structural Information

Molecular Formula
C47H75O8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C47H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,35,37,45H,3-10,15-16,21-22,27-28,33-34,36,38-44H2,1-2H3,(H2,50,51,52)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-/t45-/m1/s1
InChIKey
VXQOIRTVMNTUPB-UPDUSGIASA-N
Compound name
[(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

798.51996 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.52724 283.6
[M+Na]+ 821.50918 288.2
[M-H]- 797.51268 276.2
[M+NH4]+ 816.55378 290.3
[M+K]+ 837.48312 290.3
[M+H-H2O]+ 781.51722 273.6
[M+HCOO]- 843.51816 288.7
[M+CH3COO]- 857.53381 289.2
[M+Na-2H]- 819.49463 263.3
[M]+ 798.51941 281.1
[M]- 798.52051 281.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.