CID 131819960

Ps(22:5(4z,7z,10z,13z,16z)/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C48H78NO10P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=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)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C48H78NO10P/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/h11,13,17-20,22,24,26-29,32-35,44-45H,3-10,12,14-16,21,23,25,30-31,36-43,49H2,1-2H3,(H,52,53)(H,54,55)/b13-11-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t44-,45+/m1/s1
InChIKey
HGXNVSDVOZCBBI-ILTCCTLOSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

859.5363 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.54358 291.7
[M+Na]+ 882.52552 297.1
[M+NH4]+ 877.57012 298.2
[M+K]+ 898.49946 298.9
[M-H]- 858.52902 288.8
[M+Na-2H]- 880.51097 292.7
[M]+ 859.53575 293.1
[M]- 859.53685 293.1
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.