CID 460417

Mcs-654

Structural Information

Molecular Formula

C₁₄H₂₁N₃O₂

SMILES

CC(=O)N[C@@H](CCCN)C(=O)NCC1=CC=CC=C1

InChI

InChI=1S/C14H21N3O2/c1-11(18)17-13(8-5-9-15)14(19)16-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10,15H2,1H3,(H,16,19)(H,17,18)/t13-/m0/s1

InChIKey

RFRQCYKTWGWCAI-ZDUSSCGKSA-N

Compound name

(2S)-2-acetamido-5-amino-N-benzylpentanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 263.1634 Da
Monoisotopic Mass: 0.2
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]+	264.170676	164.3
[M+Na]+	286.152618	166.7
[M-H]-	262.156124	166.5
[M+NH4]+	281.197223	179.2
[M+K]+	302.126558	164.7
[M+H-H2O]+	246.160660	156.4
[M+HCOO]-	308.161601	187.5
[M+CH3COO]-	322.177251	204.5
[M+Na-2H]-	284.138066	165.9
[M]+	263.16285142	162.1
[M]-	263.16394858	162.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.