CID 52925505

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

Structural Information

Molecular Formula
C46H76NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H76NO10P/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/h11-14,17-19,21-23,26-29,42-43H,3-10,15-16,20,24-25,30-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-/t42-,43+/m1/s1
InChIKey
QKDLXAPYEVNGMA-JCDKYBQZSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

833.5207 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.52798 287.6
[M+Na]+ 856.50992 292.5
[M-H]- 832.51342 285.6
[M+NH4]+ 851.55452 296.6
[M+K]+ 872.48386 294.3
[M+H-H2O]+ 816.51796 277.6
[M+HCOO]- 878.51890 284.3
[M+CH3COO]- 892.53455 297.7
[M+Na-2H]- 854.49537 267.4
[M]+ 833.52015 284.5
[M]- 833.52125 284.5
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.