CID 52925564

Ps(18:4(6z,9z,12z,15z)/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C46H74NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCC/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/C46H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,26-29,42-43H,3-5,7,9-10,15-16,20,24-25,30-41,47H2,1-2H3,(H,50,51)(H,52,53)/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-/t42-,43+/m1/s1
InChIKey
JMNUGZOCGHFAKL-QHQMBHQZSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

831.505 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.51228 285.0
[M+Na]+ 854.49422 290.6
[M+NH4]+ 849.53882 291.6
[M+K]+ 870.46816 292.0
[M-H]- 830.49772 282.8
[M+Na-2H]- 852.47967 286.6
[M]+ 831.50445 286.6
[M]- 831.50555 286.6
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

patents stripe