CID 131819886

Ps(20:4(8z,11z,14z,17z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C48H76NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C48H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24-25,27-28,30,34,36,44-45H,3-5,7,9-10,15-16,21,23,26,29,31-33,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,36-34-/t44-,45+/m1/s1
InChIKey
OVVKTCJQURLVQI-SAVOCUMMSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

857.5207 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.52798 290.5
[M+Na]+ 880.50992 296.3
[M-H]- 856.51342 289.4
[M+NH4]+ 875.55452 300.2
[M+K]+ 896.48386 297.9
[M+H-H2O]+ 840.51796 280.5
[M+HCOO]- 902.51890 288.2
[M+CH3COO]- 916.53455 300.6
[M+Na-2H]- 878.49537 270.5
[M]+ 857.52015 287.4
[M]- 857.52125 287.4
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.