CID 46798

Adipic acid ester of formocholine

Structural Information

Molecular Formula
C14H30N2O4
SMILES
C[N+](C)(C)COC(=O)CCCCC(=O)OC[N+](C)(C)C
InChI
InChI=1S/C14H30N2O4/c1-15(2,3)11-19-13(17)9-7-8-10-14(18)20-12-16(4,5)6/h7-12H2,1-6H3/q+2
InChIKey
AHGVFHQZICHNRU-UHFFFAOYSA-N
Compound name
trimethyl-[[6-oxo-6-[(trimethylazaniumyl)methoxy]hexanoyl]oxymethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.22055 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.227826 164.7
[M+Na]+ 313.209768 168.7
[M-H]- 289.213274 201.7
[M+NH4]+ 308.254373 205.5
[M+K]+ 329.183708 159.3
[M+H-H2O]+ 273.217810 164.7
[M+HCOO]- 335.218751 220.4
[M+CH3COO]- 349.234401 199.6
[M+Na-2H]- 311.195216 174.3
[M]+ 290.22000142 169.2
[M]- 290.22109858 169.2
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

No patent data available for this compound.