PubChemLite - Tyr-glu-leu (C20H29N3O7)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N

InChI

InChI=1S/C20H29N3O7/c1-11(2)9-16(20(29)30)23-19(28)15(7-8-17(25)26)22-18(27)14(21)10-12-3-5-13(24)6-4-12/h3-6,11,14-16,24H,7-10,21H2,1-2H3,(H,22,27)(H,23,28)(H,25,26)(H,29,30)/t14-,15-,16-/m0/s1

InChIKey

NZFCWALTLNFHHC-JYJNAYRXSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic 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]+	424.20784	201.2
[M+Na]+	446.18978	199.1
[M-H]-	422.19328	198.7
[M+NH4]+	441.23438	206.6
[M+K]+	462.16372	199.7
[M+H-H2O]+	406.19782	192.9
[M+HCOO]-	468.19876	214.3
[M+CH3COO]-	482.21441	232.1
[M+Na-2H]-	444.17523	192.6
[M]+	423.20001	198.5
[M]-	423.20111	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.20784

201.2

[M+Na]+

446.18978

199.1

[M-H]-

422.19328

198.7

[M+NH4]+

441.23438

206.6

[M+K]+

462.16372

199.7

[M+H-H2O]+

406.19782

192.9

[M+HCOO]-

468.19876

214.3

[M+CH3COO]-

482.21441

232.1

[M+Na-2H]-

444.17523

192.6

[M]+

423.20001

198.5

[M]-

423.20111

198.5

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

Tyr-glu-leu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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