CID 53481656

Alpha-linoleoylcholine

Structural Information

Molecular Formula
C23H44NO2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C23H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h9-10,12-13H,5-8,11,14-22H2,1-4H3/q+1/b10-9-,13-12-
InChIKey
FDCFEKFQGUEBOI-UTJQPWESSA-N
Compound name
trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

366.33722 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.34450 201.1
[M+Na]+ 389.32644 202.2
[M-H]- 365.32994 200.4
[M+NH4]+ 384.37104 216.7
[M+K]+ 405.30038 192.7
[M+H-H2O]+ 349.33448 196.6
[M+HCOO]- 411.33542 232.7
[M+CH3COO]- 425.35107 219.2
[M+Na-2H]- 387.31189 202.0
[M]+ 366.33667 207.6
[M]- 366.33777 207.6
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