CID 6454014

Benzyl l-argininate

Structural Information

Molecular Formula

C₁₃H₂₀N₄O₂

SMILES

C1=CC=C(C=C1)COC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C13H20N4O2/c14-11(7-4-8-17-13(15)16)12(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H4,15,16,17)/t11-/m0/s1

InChIKey

JSCSSJKVVXQJON-NSHDSACASA-N

Compound name

benzyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 264.15863 Da
Monoisotopic Mass: -0.1
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]+	265.165906	162.7
[M+Na]+	287.147848	165.1
[M-H]-	263.151354	165.4
[M+NH4]+	282.192453	177.3
[M+K]+	303.121788	163.7
[M+H-H2O]+	247.155890	154.2
[M+HCOO]-	309.156831	187.4
[M+CH3COO]-	323.172481	208.2
[M+Na-2H]-	285.133296	163.7
[M]+	264.15808142	159.2
[M]-	264.15917858	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe