CID 131819894

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

Structural Information

Molecular Formula
C48H74NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCC/C=C\C/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/C48H74NO10P/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/h6,8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,44-45H,3-5,7,9-10,15-16,21,23,26,29,32,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t44-,45+/m1/s1
InChIKey
RDCLNGIPKAPMCX-JXYAXDNESA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

855.505 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.51228 287.5
[M+Na]+ 878.49422 293.8
[M+NH4]+ 873.53882 294.1
[M+K]+ 894.46816 295.4
[M-H]- 854.49772 286.2
[M+Na-2H]- 876.47967 289.4
[M]+ 855.50445 289.5
[M]- 855.50555 289.5
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.