CID 52925940

Ps(22:6(4z,7z,10z,13z,16z,19z)/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C46H72NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=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/C46H72NO10P/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/h5,7,11-14,17-19,21-23,25,27-28,30-31,33,42-43H,3-4,6,8-10,15-16,20,24,26,29,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-,33-31-/t42-,43+/m1/s1
InChIKey
HMSHRTLKONAYSL-XROHVFKASA-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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

829.4894 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.49668 282.8
[M+Na]+ 852.47862 288.9
[M+NH4]+ 847.52322 289.5
[M+K]+ 868.45256 290.2
[M-H]- 828.48212 281.5
[M+Na-2H]- 850.46407 284.9
[M]+ 829.48885 284.7
[M]- 829.48995 284.7
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

No patent data available for this compound.