PubChemLite - N-[3-(n'-hydroxycarboxamido)-2-(2-methylpropyl)-propanoyl]-o-tyrosine-n-methylamide (C19H29N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)NC

InChI

InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1

InChIKey

QYZPDCGWIJYZMN-ZBFHGGJFSA-N

Compound name

(2R)-N'-hydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide

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]+	380.21800	194.1
[M+Na]+	402.19994	193.9
[M-H]-	378.20344	194.9
[M+NH4]+	397.24454	203.5
[M+K]+	418.17388	193.8
[M+H-H2O]+	362.20798	185.5
[M+HCOO]-	424.20892	212.5
[M+CH3COO]-	438.22457	227.0
[M+Na-2H]-	400.18539	189.7
[M]+	379.21017	194.7
[M]-	379.21127	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.21800

194.1

[M+Na]+

402.19994

193.9

[M-H]-

378.20344

194.9

[M+NH4]+

397.24454

203.5

[M+K]+

418.17388

193.8

[M+H-H2O]+

362.20798

185.5

[M+HCOO]-

424.20892

212.5

[M+CH3COO]-

438.22457

227.0

[M+Na-2H]-

400.18539

189.7

[M]+

379.21017

194.7

[M]-

379.21127

194.7

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

N-[3-(n'-hydroxycarboxamido)-2-(2-methylpropyl)-propanoyl]-o-tyrosine-n-methylamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe