PubChemLite - 1-(phenylacetyl)-l-prolyl-l-tyrosinamide (C22H25N3O4)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N

InChI

InChI=1S/C22H25N3O4/c23-21(28)18(13-16-8-10-17(26)11-9-16)24-22(29)19-7-4-12-25(19)20(27)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19,26H,4,7,12-14H2,(H2,23,28)(H,24,29)/t18-,19-/m0/s1

InChIKey

RUGPPVKVGPVAIH-OALUTQOASA-N

Compound name

(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-(2-phenylacetyl)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]+	396.19178	194.2
[M+Na]+	418.17372	195.0
[M-H]-	394.17722	199.9
[M+NH4]+	413.21832	202.8
[M+K]+	434.14766	191.4
[M+H-H2O]+	378.18176	184.5
[M+HCOO]-	440.18270	211.1
[M+CH3COO]-	454.19835	223.1
[M+Na-2H]-	416.15917	190.1
[M]+	395.18395	189.5
[M]-	395.18505	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.19178

194.2

[M+Na]+

418.17372

195.0

[M-H]-

394.17722

199.9

[M+NH4]+

413.21832

202.8

[M+K]+

434.14766

191.4

[M+H-H2O]+

378.18176

184.5

[M+HCOO]-

440.18270

211.1

[M+CH3COO]-

454.19835

223.1

[M+Na-2H]-

416.15917

190.1

[M]+

395.18395

189.5

[M]-

395.18505

189.5

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

1-(phenylacetyl)-l-prolyl-l-tyrosinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe