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]+ 315.181576 177.1
[M+Na]+ 337.163518 181.6
[M-H]- 313.167024 180.3
[M+NH4]+ 332.208123 186.6
[M+K]+ 353.137458 165.9
[M+H-H2O]+ 297.171560 172.4
[M+HCOO]- 359.172501 196.3
[M+CH3COO]- 373.188151 197.7
[M+Na-2H]- 335.148966 183.6
[M]+ 314.17375142 173.2
[M]- 314.17484858 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