CID 131819950

Ps(22:5(4z,7z,10z,13z,16z)/18:0)

Structural Information

Molecular Formula
C46H80NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=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/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,31,33,42-43H,3-10,12,14-16,18,20,23-24,26,28-30,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-,22-21-,27-25-,33-31-/t42-,43+/m1/s1
InChIKey
DDYGUCMLORXURG-PUSROGTJSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

837.552 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.559276 291.1
[M+Na]+ 860.541218 294.7
[M-H]- 836.544724 287.4
[M+NH4]+ 855.585823 299.4
[M+K]+ 876.515158 297.5
[M+H-H2O]+ 820.549260 280.9
[M+HCOO]- 882.550201 286.1
[M+CH3COO]- 896.565851 299.9
[M+Na-2H]- 858.526666 269.8
[M]+ 837.55145142 288.4
[M]- 837.55254858 288.4
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.