CID 131819997

Ps(22:6(4z,7z,10z,13z,16z,19z)/20:4(8z,11z,14z,17z))

Structural Information

Molecular Formula
C48H74NO10P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/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/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,33,35,44-45H,3-4,9-10,15-16,21,23,25,30-32,34,36-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,35-33-/t44-,45+/m1/s1
InChIKey
YSEBNJSMZHNCPI-ARSCRPLLSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(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

855.505 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.51228 289.1
[M+Na]+ 878.49422 295.5
[M-H]- 854.49772 288.9
[M+NH4]+ 873.53882 299.1
[M+K]+ 894.46816 296.7
[M+H-H2O]+ 838.50226 279.1
[M+HCOO]- 900.50320 287.6
[M+CH3COO]- 914.51885 299.5
[M+Na-2H]- 876.47967 269.6
[M]+ 855.50445 285.8
[M]- 855.50555 285.8
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.