PubChemLite - Gamma-glutamyl[s-(2-iodobenzyl)cysteinyl]glycine (C17H22IN3O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)I

InChI

InChI=1S/C17H22IN3O6S/c18-11-4-2-1-3-10(11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1

InChIKey

QFYJAEOZTBVJQM-STQMWFEESA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2-iodophenyl)methylsulfanyl]-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]+	524.03468	221.3
[M+Na]+	546.01662	213.4
[M-H]-	522.02012	213.1
[M+NH4]+	541.06122	223.5
[M+K]+	561.99056	216.8
[M+H-H2O]+	506.02466	208.6
[M+HCOO]-	568.02560	227.4
[M+CH3COO]-	582.04125	232.7
[M+Na-2H]-	544.00207	202.3
[M]+	523.02685	218.0
[M]-	523.02795	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.03468

221.3

[M+Na]+

546.01662

213.4

[M-H]-

522.02012

213.1

[M+NH4]+

541.06122

223.5

[M+K]+

561.99056

216.8

[M+H-H2O]+

506.02466

208.6

[M+HCOO]-

568.02560

227.4

[M+CH3COO]-

582.04125

232.7

[M+Na-2H]-

544.00207

202.3

[M]+

523.02685

218.0

[M]-

523.02795

218.0

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

Gamma-glutamyl[s-(2-iodobenzyl)cysteinyl]glycine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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