CID 5270493

Ethyl n-[6-amino-4-[[2-(4-hydroxyphenyl)-1-methyl-2-oxo-ethyl]amino]-5-nitro-2-pyridyl]carbamate

Structural Information

Molecular Formula
C17H19N5O6
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NC(C)C(=O)C2=CC=C(C=C2)O)[N+](=O)[O-])N
InChI
InChI=1S/C17H19N5O6/c1-3-28-17(25)21-13-8-12(14(22(26)27)16(18)20-13)19-9(2)15(24)10-4-6-11(23)7-5-10/h4-9,23H,3H2,1-2H3,(H4,18,19,20,21,25)
InChIKey
VJPIMLGZMILDQC-UHFFFAOYSA-N
Compound name
ethyl N-[6-amino-4-[[1-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-nitropyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

389.13354 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.14082 184.7
[M+Na]+ 412.12276 187.5
[M-H]- 388.12626 188.6
[M+NH4]+ 407.16736 191.5
[M+K]+ 428.09670 181.6
[M+H-H2O]+ 372.13080 179.4
[M+HCOO]- 434.13174 206.6
[M+CH3COO]- 448.14739 219.9
[M+Na-2H]- 410.10821 187.6
[M]+ 389.13299 182.5
[M]- 389.13409 182.5
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