PubChemLite - D-phenylalanyl-n-(3-chlorobenzyl)-l-prolinamide (C21H24ClN3O2)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)C(=O)NCC3=CC(=CC=C3)Cl

InChI

InChI=1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1

InChIKey

CJHLRGCXPGIPCB-MOPGFXCFSA-N

Compound name

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

Related CIDs

2D Structure

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]+	386.16298	193.7
[M+Na]+	408.14492	196.7
[M-H]-	384.14842	200.6
[M+NH4]+	403.18952	204.8
[M+K]+	424.11886	190.7
[M+H-H2O]+	368.15296	184.4
[M+HCOO]-	430.15390	208.3
[M+CH3COO]-	444.16955	221.1
[M+Na-2H]-	406.13037	190.6
[M]+	385.15515	191.4
[M]-	385.15625	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.16298

193.7

[M+Na]+

408.14492

196.7

[M-H]-

384.14842

200.6

[M+NH4]+

403.18952

204.8

[M+K]+

424.11886

190.7

[M+H-H2O]+

368.15296

184.4

[M+HCOO]-

430.15390

208.3

[M+CH3COO]-

444.16955

221.1

[M+Na-2H]-

406.13037

190.6

[M]+

385.15515

191.4

[M]-

385.15625

191.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

D-phenylalanyl-n-(3-chlorobenzyl)-l-prolinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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