CID 52924468

Pe(40:8)

Structural Information

Molecular Formula
C45H74NO8P
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)OCCN
InChI
InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,26-29,43H,3-5,7,9-10,15-16,20,24-25,30-42,46H2,1-2H3,(H,49,50)/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-/t43-/m1/s1
InChIKey
HMUNESAIQZELST-AQPMPDAQSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

787.5152 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.52248 281.4
[M+Na]+ 810.50442 287.6
[M-H]- 786.50792 276.1
[M+NH4]+ 805.54902 288.1
[M+K]+ 826.47836 288.0
[M+H-H2O]+ 770.51246 271.2
[M+HCOO]- 832.51340 285.3
[M+CH3COO]- 846.52905 292.0
[M+Na-2H]- 808.48987 261.6
[M]+ 787.51465 276.9
[M]- 787.51575 276.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.