CID 25113615

N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-l-prolinamide

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)CCC2=CC=CC=C2)C(=O)NCC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1

InChIKey

RNZKCCPFUWHBFY-IBGZPJMESA-N

Compound name

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 1
Patents: 378.20557 Da
Monoisotopic Mass: 1.9
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]+	379.21285	191.7
[M+Na]+	401.19479	192.8
[M-H]-	377.19829	198.6
[M+NH4]+	396.23939	201.7
[M+K]+	417.16873	187.9
[M+H-H2O]+	361.20283	181.4
[M+HCOO]-	423.20377	211.8
[M+CH3COO]-	437.21942	225.2
[M+Na-2H]-	399.18024	189.5
[M]+	378.20502	185.9
[M]-	378.20612	185.9

Literature stripe

Patent stripe