CID 123990

Suberyldicholine

Structural Information

Molecular Formula
C18H38N2O4
SMILES
C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C18H38N2O4/c1-19(2,3)13-15-23-17(21)11-9-7-8-10-12-18(22)24-16-14-20(4,5)6/h7-16H2,1-6H3/q+2
InChIKey
FUORNAZLBFNKKX-UHFFFAOYSA-N
Compound name
trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

69
References

78
Patents

346.28317 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.29045 214.3
[M+Na]+ 369.27239 223.9
[M-H]- 345.27589 215.6
[M+NH4]+ 364.31699 220.6
[M+K]+ 385.24633 215.3
[M+H-H2O]+ 329.28043 183.0
[M+HCOO]- 391.28137 234.2
[M+CH3COO]- 405.29702 211.4
[M+Na-2H]- 367.25784 206.3
[M]+ 346.28262 214.7
[M]- 346.28372 214.7
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