CID 487234

(3e)-n-[5-amino-5-imino-4-(pyridine-3-carbonyloxyamino)pentyl]pyridine-3-carboximidic acid

Structural Information

Molecular Formula
C17H20N6O3
SMILES
C1=CC(=CN=C1)C(=O)NCCCC(C(=N)N)NOC(=O)C2=CN=CC=C2
InChI
InChI=1S/C17H20N6O3/c18-15(19)14(23-26-17(25)13-5-2-8-21-11-13)6-3-9-22-16(24)12-4-1-7-20-10-12/h1-2,4-5,7-8,10-11,14,23H,3,6,9H2,(H3,18,19)(H,22,24)
InChIKey
RGBIHKDIICRTNC-UHFFFAOYSA-N
Compound name
[[1-amino-1-imino-5-(pyridine-3-carbonylamino)pentan-2-yl]amino] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.1597 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16698 180.6
[M+Na]+ 379.14892 181.8
[M-H]- 355.15242 183.5
[M+NH4]+ 374.19352 187.9
[M+K]+ 395.12286 179.2
[M+H-H2O]+ 339.15696 169.6
[M+HCOO]- 401.15790 202.2
[M+CH3COO]- 415.17355 222.6
[M+Na-2H]- 377.13437 184.4
[M]+ 356.15915 177.5
[M]- 356.16025 177.5
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.