CID 21149584

83575-39-7

Structural Information

Molecular Formula

C₁₂H₁₇N₅O₄

SMILES

C1=CC(=CC=C1NC(=O)[C@H](CCCNC(=O)N)N)[N+](=O)[O-]

InChI

InChI=1S/C12H17N5O4/c13-10(2-1-7-15-12(14)19)11(18)16-8-3-5-9(6-4-8)17(20)21/h3-6,10H,1-2,7,13H2,(H,16,18)(H3,14,15,19)/t10-/m0/s1

InChIKey

SBLHQDUVHFPPFU-JTQLQIEISA-N

Compound name

(2S)-2-amino-5-(carbamoylamino)-N-(4-nitrophenyl)pentanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.12805 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	296.135326	161.7
[M+Na]+	318.117268	163.4
[M-H]-	294.120774	163.8
[M+NH4]+	313.161873	173.7
[M+K]+	334.091208	158.2
[M+H-H2O]+	278.125310	157.9
[M+HCOO]-	340.126251	186.8
[M+CH3COO]-	354.141901	204.9
[M+Na-2H]-	316.102716	164.9
[M]+	295.12750142	156.0
[M]-	295.12859858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.