CID 449186

3-carboxy-n,n,n-trimethyl-2-(octanoyloxy)propan-1-aminium

Structural Information

Molecular Formula
C15H30NO4
SMILES
CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1
InChIKey
CXTATJFJDMJMIY-CYBMUJFWSA-O
Compound name
[(2R)-3-carboxy-2-octanoyloxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

139
References

1047
Patents

288.21747 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.22475 171.0
[M+Na]+ 311.20669 174.0
[M-H]- 287.21019 170.4
[M+NH4]+ 306.25129 186.4
[M+K]+ 327.18063 168.2
[M+H-H2O]+ 271.21473 168.1
[M+HCOO]- 333.21567 189.4
[M+CH3COO]- 347.23132 200.0
[M+Na-2H]- 309.19214 173.6
[M]+ 288.21692 174.9
[M]- 288.21802 174.9
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