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
2
Annotation Hits

0
References

1
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 295.3
[M+Na]+ 886.55682 299.2
[M-H]- 862.56032 291.7
[M+NH4]+ 881.60142 303.9
[M+K]+ 902.53076 302.3
[M+H-H2O]+ 846.56486 285.0
[M+HCOO]- 908.56580 290.4
[M+CH3COO]- 922.58145 303.9
[M+Na-2H]- 884.54227 273.8
[M]+ 863.56705 292.7
[M]- 863.56815 292.7
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

patents stripe