Glu-tyr-gly (C16H21N3O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)N)O

InChI

InChI=1S/C16H21N3O7/c17-11(5-6-13(21)22)15(25)19-12(16(26)18-8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,11-12,20H,5-8,17H2,(H,18,26)(H,19,25)(H,21,22)(H,23,24)/t11-,12-/m0/s1

InChIKey

HAGKYCXGTRUUFI-RYUDHWBXSA-N

Compound name

(4S)-4-amino-5-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

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]+	368.145216	183.3
[M+Na]+	390.127158	183.3
[M-H]-	366.130664	181.3
[M+NH4]+	385.171763	191.0
[M+K]+	406.101098	183.0
[M+H-H2O]+	350.135200	175.1
[M+HCOO]-	412.136141	199.5
[M+CH3COO]-	426.151791	218.4
[M+Na-2H]-	388.112606	178.8
[M]+	367.13739142	180.2
[M]-	367.13848858	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.145216

183.3

[M+Na]+

390.127158

183.3

[M-H]-

366.130664

181.3

[M+NH4]+

385.171763

191.0

[M+K]+

406.101098

183.0

[M+H-H2O]+

350.135200

175.1

[M+HCOO]-

412.136141

199.5

[M+CH3COO]-

426.151791

218.4

[M+Na-2H]-

388.112606

178.8

[M]+

367.13739142

180.2

[M]-

367.13848858

180.2

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

Glu-tyr-gly

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe