CID 5313891

131907-73-8

Structural Information

Molecular Formula
C44H85NO7P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,43H,6-13,15,17-19,21,23,26-42H2,1-5H3/p+1/b16-14-,22-20-,25-24-/t43-/m1/s1
InChIKey
VYKSGWCIVDQIQR-MEAIPJDCSA-O
Compound name
2-[[(2R)-3-hexadecoxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

60
Patents

770.6064 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.61368 289.1
[M+Na]+ 793.59562 291.0
[M+NH4]+ 788.64022 262.9
[M+K]+ 809.56956 296.3
[M-H]- 769.59912 282.9
[M+Na-2H]- 791.58107 276.3
[M]+ 770.60585 288.8
[M]- 770.60695 288.8
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