CID 5313970

97802-56-7

Structural Information

Molecular Formula
C46H85NO7P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,38,41,45H,6-13,15,17-19,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/p+1/b16-14-,22-20-,27-25-,33-31-,41-38-/t45-/m1/s1
InChIKey
FHHVIBPVBBRLOR-IYACIECVSA-O
Compound name
2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

794.6064 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.61368 291.0
[M+Na]+ 817.59562 293.1
[M+NH4]+ 812.64022 265.2
[M+K]+ 833.56956 299.2
[M-H]- 793.59912 285.1
[M+Na-2H]- 815.58107 278.2
[M]+ 794.60585 290.8
[M]- 794.60695 290.8
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

patents stripe