CID 52925948

Ps(22:6(4z,7z,10z,13z,16z,19z)/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C48H76NO10P
SMILES
CCCCC/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/C48H76NO10P/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/h5,7,11-14,17-20,22,24,26-29,33,35,44-45H,3-4,6,8-10,15-16,21,23,25,30-32,34,36-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,35-33-/t44-,45+/m1/s1
InChIKey
IENWKZPCOMXACK-NGQBJKLHSA-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)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

857.5207 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.52798 290.5
[M+Na]+ 880.50992 296.3
[M-H]- 856.51342 289.4
[M+NH4]+ 875.55452 300.2
[M+K]+ 896.48386 297.9
[M+H-H2O]+ 840.51796 280.5
[M+HCOO]- 902.51890 288.2
[M+CH3COO]- 916.53455 300.6
[M+Na-2H]- 878.49537 270.5
[M]+ 857.52015 287.4
[M]- 857.52125 287.4
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