CID 46891810

Ps(20:4(5z,8z,11z,14z)/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C46H74NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,42-43H,3-10,15-16,21-22,27-28,33-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t42-,43+/m1/s1
InChIKey
UCOKPDJELMQSGF-LVOHFYTISA-N
Compound name
(2S)-2-amino-3-[[(2R)-2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

35
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