CID 17812554

Benzoyl-l-arg

Structural Information

Molecular Formula

C₁₃H₁₈N₄O₃

SMILES

C1=CC=C(C=C1)C(=O)C(CCCN=C(N)N)(C(=O)O)N

InChI

InChI=1S/C13H18N4O3/c14-12(15)17-8-4-7-13(16,11(19)20)10(18)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,16H2,(H,19,20)(H4,14,15,17)

InChIKey

ZAFDCAVLVDWCPI-UHFFFAOYSA-N

Compound name

2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 278.13788 Da
Monoisotopic Mass: -2.8
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]+	279.14516	163.1
[M+Na]+	301.12710	165.6
[M-H]-	277.13060	164.6
[M+NH4]+	296.17170	176.3
[M+K]+	317.10104	164.0
[M+H-H2O]+	261.13514	155.4
[M+HCOO]-	323.13608	185.2
[M+CH3COO]-	337.15173	208.4
[M+Na-2H]-	299.11255	164.7
[M]+	278.13733	158.0
[M]-	278.13843	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe