CID 209133

19293-86-8

Structural Information

Molecular Formula
C17H22N4O2
SMILES
C1=CC(=C[N+](=C1)CCCCC[N+]2=CC=CC(=C2)C(=O)N)C(=O)N
InChI
InChI=1S/C17H20N4O2/c18-16(22)14-6-4-10-20(12-14)8-2-1-3-9-21-11-5-7-15(13-21)17(19)23/h4-7,10-13H,1-3,8-9H2,(H2-2,18,19,22,23)/p+2
InChIKey
PPRXEWGMLGLHAG-UHFFFAOYSA-P
Compound name
1-[5-(3-carbamoylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

314.1743 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.18158 177.1
[M+Na]+ 337.16352 181.6
[M-H]- 313.16702 180.3
[M+NH4]+ 332.20812 186.6
[M+K]+ 353.13746 165.9
[M+H-H2O]+ 297.17156 172.4
[M+HCOO]- 359.17250 196.3
[M+CH3COO]- 373.18815 197.7
[M+Na-2H]- 335.14897 183.6
[M]+ 314.17375 173.2
[M]- 314.17485 173.2
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

patents stripe