CID 5277413

Ethyl n-[6-amino-4-[[(1s,2r)-1-methyl-2-phenyl-propyl]amino]-5-nitro-2-pyridyl]carbamate

Structural Information

Molecular Formula
C18H23N5O4
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)N[C@@H](C)[C@H](C)C2=CC=CC=C2)[N+](=O)[O-])N
InChI
InChI=1S/C18H23N5O4/c1-4-27-18(24)22-15-10-14(16(23(25)26)17(19)21-15)20-12(3)11(2)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H4,19,20,21,22,24)/t11-,12-/m0/s1
InChIKey
KTVFSHGIJIOFMR-RYUDHWBXSA-N
Compound name
ethyl N-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]pyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.17502 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.18230 185.5
[M+Na]+ 396.16424 187.7
[M-H]- 372.16774 190.2
[M+NH4]+ 391.20884 193.8
[M+K]+ 412.13818 181.5
[M+H-H2O]+ 356.17228 180.0
[M+HCOO]- 418.17322 208.2
[M+CH3COO]- 432.18887 220.1
[M+Na-2H]- 394.14969 188.4
[M]+ 373.17447 183.1
[M]- 373.17557 183.1
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.