S-(pentachlorobutadienyl)glutathione (C14H16Cl5N3O6S)

Structural Information

Molecular Formula

SMILES

C(CC(=O)NC(CSC(=C(C(=C(Cl)Cl)Cl)Cl)Cl)C(=O)NCC(=O)O)C(C(=O)O)N

InChI

InChI=1S/C14H16Cl5N3O6S/c15-9(11(17)18)10(16)12(19)29-4-6(13(26)21-3-8(24)25)22-7(23)2-1-5(20)14(27)28/h5-6H,1-4,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

InChIKey

VZRXIAGWZWMHMI-UHFFFAOYSA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-(1,2,3,4,4-pentachlorobuta-1,3-dienylsulfanyl)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]+	529.927476	189.0
[M+Na]+	551.909418	188.2
[M-H]-	527.912924	183.5
[M+NH4]+	546.954023	193.9
[M+K]+	567.883358	184.8
[M+H-H2O]+	511.917460	190.6
[M+HCOO]-	573.918401	176.1
[M+CH3COO]-	587.934051	238.2
[M+Na-2H]-	549.894866	178.5
[M]+	528.91965142	188.6
[M]-	528.92074858	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.927476

189.0

[M+Na]+

551.909418

188.2

[M-H]-

527.912924

183.5

[M+NH4]+

546.954023

193.9

[M+K]+

567.883358

184.8

[M+H-H2O]+

511.917460

190.6

[M+HCOO]-

573.918401

176.1

[M+CH3COO]-

587.934051

238.2

[M+Na-2H]-

549.894866

178.5

[M]+

528.91965142

188.6

[M]-

528.92074858

188.6

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

S-(pentachlorobutadienyl)glutathione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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