CID 122198216

Arachidonoylcholine

Structural Information

Molecular Formula
C25H44NO2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C25H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)28-24-23-26(2,3)4/h9-10,12-13,15-16,18-19H,5-8,11,14,17,20-24H2,1-4H3/q+1/b10-9-,13-12-,16-15-,19-18-
InChIKey
NJSSWIYQGNCVTH-SNPVRQPZSA-N
Compound name
2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

28
Patents

390.33722 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.34450 205.6
[M+Na]+ 413.32644 213.6
[M+NH4]+ 408.37104 180.0
[M+K]+ 429.30038 224.5
[M-H]- 389.32994 205.0
[M+Na-2H]- 411.31189 205.5
[M]+ 390.33667 206.5
[M]- 390.33777 206.5
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

patents stripe