L-gamma-glutamyl-s-[(2-phenylethyl)carbamothioyl]-l-cysteinylglycine (C19H26N4O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C19H26N4O6S2/c20-13(18(28)29)6-7-15(24)23-14(17(27)22-10-16(25)26)11-31-19(30)21-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,21,30)(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1

InChIKey

WSGBVCNCZSZCGE-KBPBESRZSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(2-phenylethylcarbamothioylsulfanyl)propan-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]+	471.136636	205.9
[M+Na]+	493.118578	201.7
[M-H]-	469.122084	202.4
[M+NH4]+	488.163183	209.5
[M+K]+	509.092518	197.5
[M+H-H2O]+	453.126620	196.3
[M+HCOO]-	515.127561	210.6
[M+CH3COO]-	529.143211	236.8
[M+Na-2H]-	491.104026	200.5
[M]+	470.12881142	204.2
[M]-	470.12990858	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.136636

205.9

[M+Na]+

493.118578

201.7

[M-H]-

469.122084

202.4

[M+NH4]+

488.163183

209.5

[M+K]+

509.092518

197.5

[M+H-H2O]+

453.126620

196.3

[M+HCOO]-

515.127561

210.6

[M+CH3COO]-

529.143211

236.8

[M+Na-2H]-

491.104026

200.5

[M]+

470.12881142

204.2

[M]-

470.12990858

204.2

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

L-gamma-glutamyl-s-[(2-phenylethyl)carbamothioyl]-l-cysteinylglycine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe