PubChemLite - D-phenylalanyl-n-(3-fluorobenzyl)-l-prolinamide (C21H24FN3O2)

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)F

InChI

InChI=1S/C21H24FN3O2/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

JGZSVYZIJHGHMA-MOPGFXCFSA-N

Compound name

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-fluorophenyl)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]+	370.19252	188.6
[M+Na]+	392.17446	190.9
[M-H]-	368.17796	194.3
[M+NH4]+	387.21906	199.4
[M+K]+	408.14840	186.1
[M+H-H2O]+	352.18250	177.8
[M+HCOO]-	414.18344	206.7
[M+CH3COO]-	428.19909	220.2
[M+Na-2H]-	390.15991	185.5
[M]+	369.18469	182.8
[M]-	369.18579	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.19252

188.6

[M+Na]+

392.17446

190.9

[M-H]-

368.17796

194.3

[M+NH4]+

387.21906

199.4

[M+K]+

408.14840

186.1

[M+H-H2O]+

352.18250

177.8

[M+HCOO]-

414.18344

206.7

[M+CH3COO]-

428.19909

220.2

[M+Na-2H]-

390.15991

185.5

[M]+

369.18469

182.8

[M]-

369.18579

182.8

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-fluorobenzyl)-l-prolinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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