PubChemLite - S-(2,4-dinitrophenyl)glutathione (C16H19N5O10S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1

InChIKey

FXEUKVKGTKDDIQ-UWVGGRQHSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,4-dinitrophenyl)sulfanyl-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]+	474.09255	201.6
[M+Na]+	496.07449	206.4
[M+NH4]+	491.11909	209.7
[M+K]+	512.04843	215.1
[M-H]-	472.07799	197.9
[M+Na-2H]-	494.05994	196.3
[M]+	473.08472	203.4
[M]-	473.08582	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.09255

201.6

[M+Na]+

496.07449

206.4

[M+NH4]+

491.11909

209.7

[M+K]+

512.04843

215.1

[M-H]-

472.07799

197.9

[M+Na-2H]-

494.05994

196.3

[M]+

473.08472

203.4

[M]-

473.08582

203.4

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

S-(2,4-dinitrophenyl)glutathione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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