CID 52925970

Ps(20:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C48H82NO10P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C48H82NO10P/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/h5,7,11,13,17,19,22,24,28,30,34,36,44-45H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34-/t44-,45+/m1/s1
InChIKey
JWQKOXDKNCWTDA-UAMIDQOBSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

863.5676 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.57488 295.8
[M+Na]+ 886.55682 300.2
[M+NH4]+ 881.60142 302.3
[M+K]+ 902.53076 302.4
[M-H]- 862.56032 291.4
[M+Na-2H]- 884.54227 295.9
[M]+ 863.56705 296.6
[M]- 863.56815 296.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.