CID 135474500

Bdb-37

Structural Information

Molecular Formula
C20H25N3O3
SMILES
C1CCC(CC1)C(=O)C2=C[N+](=CC=C2)COC[N+]3=CC=C(C=C3)/C=N/O
InChI
InChI=1S/C20H24N3O3/c24-20(18-5-2-1-3-6-18)19-7-4-10-23(14-19)16-26-15-22-11-8-17(9-12-22)13-21-25/h4,7-14,18H,1-3,5-6,15-16H2/q+1/p+1
InChIKey
AAYCMIBSURRQDI-UHFFFAOYSA-O
Compound name
cyclohexyl-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.1896 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.19688 183.6
[M+Na]+ 378.17882 199.6
[M+NH4]+ 373.22342 191.8
[M+K]+ 394.15276 193.3
[M-H]- 354.18232 191.6
[M+Na-2H]- 376.16427 193.5
[M]+ 355.18905 188.7
[M]- 355.19015 188.7
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.