CID 5277384

Chembl121567

Structural Information

Molecular Formula
C15H23N5O5
SMILES
CCCCC(C(=O)C)NC1=CC(=NC(=C1[N+](=O)[O-])N)NC(=O)OCC
InChI
InChI=1S/C15H23N5O5/c1-4-6-7-10(9(3)21)17-11-8-12(19-15(22)25-5-2)18-14(16)13(11)20(23)24/h8,10H,4-7H2,1-3H3,(H4,16,17,18,19,22)
InChIKey
CPZDELNNGIKUAD-UHFFFAOYSA-N
Compound name
ethyl N-[6-amino-5-nitro-4-(2-oxoheptan-3-ylamino)pyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

353.16992 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.17720 180.0
[M+Na]+ 376.15914 182.9
[M-H]- 352.16264 181.6
[M+NH4]+ 371.20374 189.6
[M+K]+ 392.13308 177.7
[M+H-H2O]+ 336.16718 175.6
[M+HCOO]- 398.16812 202.8
[M+CH3COO]- 412.18377 216.5
[M+Na-2H]- 374.14459 181.8
[M]+ 353.16937 179.6
[M]- 353.17047 179.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe