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]+ 291.22783 164.7
[M+Na]+ 313.20977 168.7
[M-H]- 289.21327 201.7
[M+NH4]+ 308.25437 205.5
[M+K]+ 329.18371 159.3
[M+H-H2O]+ 273.21781 164.7
[M+HCOO]- 335.21875 220.4
[M+CH3COO]- 349.23440 199.6
[M+Na-2H]- 311.19522 174.3
[M]+ 290.22000 169.2
[M]- 290.22110 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.