PubChemLite - N-acetyl-l-phenylalanyl-l-tyrosinamide (C20H23N3O4)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N

InChI

InChI=1S/C20H23N3O4/c1-13(24)22-18(12-14-5-3-2-4-6-14)20(27)23-17(19(21)26)11-15-7-9-16(25)10-8-15/h2-10,17-18,25H,11-12H2,1H3,(H2,21,26)(H,22,24)(H,23,27)/t17-,18-/m0/s1

InChIKey

NRNUHNDVXOFSJO-ROUUACIJSA-N

Compound name

(2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide

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]+	370.17613	188.9
[M+Na]+	392.15807	189.7
[M-H]-	368.16157	192.7
[M+NH4]+	387.20267	198.0
[M+K]+	408.13201	187.3
[M+H-H2O]+	352.16611	179.7
[M+HCOO]-	414.16705	208.5
[M+CH3COO]-	428.18270	223.0
[M+Na-2H]-	390.14352	187.0
[M]+	369.16830	185.7
[M]-	369.16940	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.17613

188.9

[M+Na]+

392.15807

189.7

[M-H]-

368.16157

192.7

[M+NH4]+

387.20267

198.0

[M+K]+

408.13201

187.3

[M+H-H2O]+

352.16611

179.7

[M+HCOO]-

414.16705

208.5

[M+CH3COO]-

428.18270

223.0

[M+Na-2H]-

390.14352

187.0

[M]+

369.16830

185.7

[M]-

369.16940

185.7

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

N-acetyl-l-phenylalanyl-l-tyrosinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe