CID 135934849

1-(4-hydroxyiminomethyl-1-pyridinio)-3-(3-isovaleryl-1-pyridinio)-2-oxapropane diiodide

Structural Information

Molecular Formula
C18H23N3O3
SMILES
CC(C)(C)C(=O)C1=C[N+](=CC=C1)COC[N+]2=CC=C(C=C2)/C=N/O
InChI
InChI=1S/C18H22N3O3/c1-18(2,3)17(22)16-5-4-8-21(12-16)14-24-13-20-9-6-15(7-10-20)11-19-23/h4-12H,13-14H2,1-3H3/q+1/p+1
InChIKey
LDZHJVUBRJFWTA-UHFFFAOYSA-O
Compound name
1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.17395 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.18123 175.6
[M+Na]+ 352.16317 191.6
[M+NH4]+ 347.20777 183.0
[M+K]+ 368.13711 187.0
[M-H]- 328.16667 180.9
[M+Na-2H]- 350.14862 184.7
[M]+ 329.17340 180.0
[M]- 329.17450 180.0
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.