PubChemLite - Glu-lys-phe (C20H30N4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30N4O6/c21-11-5-4-8-15(23-18(27)14(22)9-10-17(25)26)19(28)24-16(20(29)30)12-13-6-2-1-3-7-13/h1-3,6-7,14-16H,4-5,8-12,21-22H2,(H,23,27)(H,24,28)(H,25,26)(H,29,30)/t14-,15-,16-/m0/s1

InChIKey

MFNUFCFRAZPJFW-JYJNAYRXSA-N

Compound name

(4S)-4-amino-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-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]+	423.22380	201.8
[M+Na]+	445.20574	198.7
[M-H]-	421.20924	199.7
[M+NH4]+	440.25034	207.1
[M+K]+	461.17968	198.5
[M+H-H2O]+	405.21378	192.5
[M+HCOO]-	467.21472	217.5
[M+CH3COO]-	481.23037	234.5
[M+Na-2H]-	443.19119	194.8
[M]+	422.21597	197.8
[M]-	422.21707	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.22380

201.8

[M+Na]+

445.20574

198.7

[M-H]-

421.20924

199.7

[M+NH4]+

440.25034

207.1

[M+K]+

461.17968

198.5

[M+H-H2O]+

405.21378

192.5

[M+HCOO]-

467.21472

217.5

[M+CH3COO]-

481.23037

234.5

[M+Na-2H]-

443.19119

194.8

[M]+

422.21597

197.8

[M]-

422.21707

197.8

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

Glu-lys-phe

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe